4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C86H121F9N18O12S3 — CID 157455150

IUPAC4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCN([C@@H]1CCCC[C@H]1Cc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F)S(C)(=O)=O.COc1cc(C(=O)NC2CCN(C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/2C29H41F3N6O4S.C28H39F3N6O4S/c1-18-14-24(26(42-4)16-21(18)27(39)34-20-10-12-37(2)13-11-20)36-28-33-17-22(29(30,31)32)23(35-28)15-19-8-6-7-9-25(19)38(3)43(5,40)41;1-5-38(43(4,40)41)25-9-7-6-8-19(25)16-24-22(29(30,31)32)18-33-28(36-24)35-23-11-10-20(17-26(23)42-3)27(39)34-21-12-14-37(2)15-13-21;1-36-13-11-20(12-14-36)33-26(38)19-9-10-22(25(16-19)41-3)34-27-32-17-21(28(29,30)31)23(35-27)15-18-7-5-6-8-24(18)37(2)42(4,39)40/h14,16-17,19-20,25H,6-13,15H2,1-5H3,(H,34,39)(H,33,35,36);10-11,17-19,21,25H,5-9,12-16H2,1-4H3,(H,34,39)(H,33,35,36);9-10,16-18,20,24H,5-8,11-15H2,1-4H3,(H,33,38)(H,32,34,35)/t2*19-,25+;18-,24+/m000/s1
InChIKeyBTGNFEJLYIEVFR-SPRQUOJKSA-N
MW1866.21 g/mol
LogP12.89
Rot. Bonds28

About 4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 157455150) has the molecular formula C86H121F9N18O12S3 and a molecular weight of 1866.21 g/mol. Its IUPAC name is 4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID157455150
Molecular FormulaC86H121F9N18O12S3
Molecular Weight1866.21 g/mol
Exact Mass1864.84
IUPAC Name4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCN([C@@H]1CCCC[C@H]1Cc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F)S(C)(=O)=O.COc1cc(C(=O)NC2CCN(C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/2C29H41F3N6O4S.C28H39F3N6O4S/c1-18-14-24(26(42-4)16-21(18)27(39)34-20-10-12-37(2)13-11-20)36-28-33-17-22(29(30,31)32)23(35-28)15-19-8-6-7-9-25(19)38(3)43(5,40)41;1-5-38(43(4,40)41)25-9-7-6-8-19(25)16-24-22(29(30,31)32)18-33-28(36-24)35-23-11-10-20(17-26(23)42-3)27(39)34-21-12-14-37(2)15-13-21;1-36-13-11-20(12-14-36)33-26(38)19-9-10-22(25(16-19)41-3)34-27-32-17-21(28(29,30)31)23(35-27)15-18-7-5-6-8-24(18)37(2)42(4,39)40/h14,16-17,19-20,25H,6-13,15H2,1-5H3,(H,34,39)(H,33,35,36);10-11,17-19,21,25H,5-9,12-16H2,1-4H3,(H,34,39)(H,33,35,36);9-10,16-18,20,24H,5-8,11-15H2,1-4H3,(H,33,38)(H,32,34,35)/t2*19-,25+;18-,24+/m000/s1
InChIKeyBTGNFEJLYIEVFR-SPRQUOJKSA-N
XLogP12.89
TPSA350.28 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001866.21
LogP ≤ 512.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

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US20250127800, Example 1
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US20250127800, Example 3
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CID 46202781
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 157455150) is 4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CCN([C@@H]1CCCC[C@H]1Cc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F)S(C)(=O)=O.COc1cc(C(=O)NC2CCN(C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is BTGNFEJLYIEVFR-SPRQUOJKSA-N. The full InChI is InChI=1S/2C29H41F3N6O4S.C28H39F3N6O4S/c1-18-14-24(26(42-4)16-21(18)27(39)34-20-10-12-37(2)13-11-20)36-28-33-17-22(29(30,31)32)23(35-28)15-19-8-6-7-9-25(19)38(3)43(5,40)41;1-5-38(43(4,40)41)25-9-7-6-8-19(25)16-24-22(29(30,31)32)18-33-28(36-24)35-23-11-10-20(17-26(23)42-3)27(39)34-21-12-14-37(2)15-13-21;1-36-13-11-20(12-14-36)33-26(38)19-9-10-22(25(16-19)41-3)34-27-32-17-21(28(29,30)31)23(35-27)15-18-7-5-6-8-24(18)37(2)42(4,39)40/h14,16-17,19-20,25H,6-13,15H2,1-5H3,(H,34,39)(H,33,35,36);10-11,17-19,21,25H,5-9,12-16H2,1-4H3,(H,34,39)(H,33,35,36);9-10,16-18,20,24H,5-8,11-15H2,1-4H3,(H,33,38)(H,32,34,35)/t2*19-,25+;18-,24+/m000/s1.
What are the key properties of 4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 1866.21 g/mol, XLogP of 12.89, 28 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 157455150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).