4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C136H139F20N25O16S5 — CID 163791491

IUPAC4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N1C(=O)COc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N1CCOc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1n1c(=O)oc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1n1ccc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)N([C@H]1CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]1N1CCCC1)CCO2
InChIInChI=1S/C29H31F4N5O3S.C27H27F4N5O4S.C27H29F4N5O3S.C27H27F4N5O2S.C26H25F4N5O4S/c30-22-16-25-26(17-27(22)42(39,40)36-28-8-9-34-18-35-28)41-13-12-38(25)23-7-6-20(15-24(23)37-10-1-2-11-37)19-4-3-5-21(14-19)29(31,32)33;1-35(2)21-11-17(16-4-3-5-18(10-16)27(29,30)31)6-7-20(21)36-22-12-19(28)24(13-23(22)40-14-26(36)37)41(38,39)34-25-8-9-32-15-33-25;1-35(2)22-13-18(17-4-3-5-19(12-17)27(29,30)31)6-7-21(22)36-10-11-39-24-15-25(20(28)14-23(24)36)40(37,38)34-26-8-9-32-16-33-26;1-35(2)24-13-18(17-4-3-5-20(12-17)27(29,30)31)6-7-22(24)36-11-9-19-14-25(21(28)15-23(19)36)39(37,38)34-26-8-10-32-16-33-26;1-34(2)20-11-16(15-4-3-5-17(10-15)26(28,29)30)6-7-19(20)35-21-12-18(27)23(13-22(21)39-25(35)36)40(37,38)33-24-8-9-31-14-32-24/h3-5,8-9,14,16-18,20,23-24H,1-2,6-7,10-13,15H2,(H,34,35,36);3-5,8-10,12-13,15,17,20-21H,6-7,11,14H2,1-2H3,(H,32,33,34);3-5,8-9,12,14-16,18,21-22H,6-7,10-11,13H2,1-2H3,(H,32,33,34);3-5,8-12,14-16,18,22,24H,6-7,13H2,1-2H3,(H,32,33,34);3-5,8-10,12-14,16,19-20H,6-7,11H2,1-2H3,(H,31,32,33)/t20-,23-,24-;17-,20-,21-;18-,21-,22-;18-,22-,24-;16-,19-,20-/m00000/s1
InChIKeyMXEAJWOFKCJVIB-XZPPIZRBSA-N
MW2920.06 g/mol
LogP25.37
Rot. Bonds30

About 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 163791491) has the molecular formula C136H139F20N25O16S5 and a molecular weight of 2920.06 g/mol. Its IUPAC name is 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID163791491
Molecular FormulaC136H139F20N25O16S5
Molecular Weight2920.06 g/mol
Exact Mass2917.91
IUPAC Name4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N1C(=O)COc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N1CCOc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1n1c(=O)oc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1n1ccc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)N([C@H]1CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]1N1CCCC1)CCO2
InChIInChI=1S/C29H31F4N5O3S.C27H27F4N5O4S.C27H29F4N5O3S.C27H27F4N5O2S.C26H25F4N5O4S/c30-22-16-25-26(17-27(22)42(39,40)36-28-8-9-34-18-35-28)41-13-12-38(25)23-7-6-20(15-24(23)37-10-1-2-11-37)19-4-3-5-21(14-19)29(31,32)33;1-35(2)21-11-17(16-4-3-5-18(10-16)27(29,30)31)6-7-20(21)36-22-12-19(28)24(13-23(22)40-14-26(36)37)41(38,39)34-25-8-9-32-15-33-25;1-35(2)22-13-18(17-4-3-5-19(12-17)27(29,30)31)6-7-21(22)36-10-11-39-24-15-25(20(28)14-23(24)36)40(37,38)34-26-8-9-32-16-33-26;1-35(2)24-13-18(17-4-3-5-20(12-17)27(29,30)31)6-7-22(24)36-11-9-19-14-25(21(28)15-23(19)36)39(37,38)34-26-8-10-32-16-33-26;1-34(2)20-11-16(15-4-3-5-17(10-15)26(28,29)30)6-7-19(20)35-21-12-18(27)23(13-22(21)39-25(35)36)40(37,38)33-24-8-9-31-14-32-24/h3-5,8-9,14,16-18,20,23-24H,1-2,6-7,10-13,15H2,(H,34,35,36);3-5,8-10,12-13,15,17,20-21H,6-7,11,14H2,1-2H3,(H,32,33,34);3-5,8-9,12,14-16,18,21-22H,6-7,10-11,13H2,1-2H3,(H,32,33,34);3-5,8-12,14-16,18,22,24H,6-7,13H2,1-2H3,(H,32,33,34);3-5,8-10,12-14,16,19-20H,6-7,11H2,1-2H3,(H,31,32,33)/t20-,23-,24-;17-,20-,21-;18-,21-,22-;18-,22-,24-;16-,19-,20-/m00000/s1
InChIKeyMXEAJWOFKCJVIB-XZPPIZRBSA-N
XLogP25.37
TPSA470.50 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002920.06
LogP ≤ 525.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Analyze 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 163791491) is 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N1C(=O)COc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N1CCOc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1n1c(=O)oc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1n1ccc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)N([C@H]1CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]1N1CCCC1)CCO2.
What is the InChIKey of 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is MXEAJWOFKCJVIB-XZPPIZRBSA-N. The full InChI is InChI=1S/C29H31F4N5O3S.C27H27F4N5O4S.C27H29F4N5O3S.C27H27F4N5O2S.C26H25F4N5O4S/c30-22-16-25-26(17-27(22)42(39,40)36-28-8-9-34-18-35-28)41-13-12-38(25)23-7-6-20(15-24(23)37-10-1-2-11-37)19-4-3-5-21(14-19)29(31,32)33;1-35(2)21-11-17(16-4-3-5-18(10-16)27(29,30)31)6-7-20(21)36-22-12-19(28)24(13-23(22)40-14-26(36)37)41(38,39)34-25-8-9-32-15-33-25;1-35(2)22-13-18(17-4-3-5-19(12-17)27(29,30)31)6-7-21(22)36-10-11-39-24-15-25(20(28)14-23(24)36)40(37,38)34-26-8-9-32-16-33-26;1-35(2)24-13-18(17-4-3-5-20(12-17)27(29,30)31)6-7-22(24)36-11-9-19-14-25(21(28)15-23(19)36)39(37,38)34-26-8-10-32-16-33-26;1-34(2)20-11-16(15-4-3-5-17(10-15)26(28,29)30)6-7-19(20)35-21-12-18(27)23(13-22(21)39-25(35)36)40(37,38)33-24-8-9-31-14-32-24/h3-5,8-9,14,16-18,20,23-24H,1-2,6-7,10-13,15H2,(H,34,35,36);3-5,8-10,12-13,15,17,20-21H,6-7,11,14H2,1-2H3,(H,32,33,34);3-5,8-9,12,14-16,18,21-22H,6-7,10-11,13H2,1-2H3,(H,32,33,34);3-5,8-12,14-16,18,22,24H,6-7,13H2,1-2H3,(H,32,33,34);3-5,8-10,12-14,16,19-20H,6-7,11H2,1-2H3,(H,31,32,33)/t20-,23-,24-;17-,20-,21-;18-,21-,22-;18-,22-,24-;16-,19-,20-/m00000/s1.
What are the key properties of 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 2920.06 g/mol, XLogP of 25.37, 30 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-3-oxo-N-pyrimidin-4-yl-1,4-benzoxazine-7-sulfonamide;3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide;4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide;6-fluoro-N-pyrimidin-4-yl-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 163791491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).