5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate

C89H100F15N9O13 — CID 159660798

IUPAC5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)C[C@@H]2C)ccc1F.COC(=O)c1cc(N2CCNC[C@@H]2C)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C1CC[C@@](C(=O)NCc2cc(F)cc(C(F)(F)F)c2)(C2CC2)OC1
InChIInChI=1S/C30H34F5N3O4.C29H32F5N3O4.C17H17F4NO3.C13H17FN2O2/c1-18-16-37(9-10-38(18)23-5-6-26(32)25(14-23)27(39)41-2)24-7-8-29(42-17-24,20-3-4-20)28(40)36-15-19-11-21(30(33,34)35)13-22(31)12-19;1-17-15-36(8-9-37(17)22-4-5-25(31)24(13-22)26(38)39)23-6-7-28(41-16-23,19-2-3-19)27(40)35-14-18-10-20(29(32,33)34)12-21(30)11-18;18-13-6-10(5-12(7-13)17(19,20)21)8-22-15(24)16(11-1-2-11)4-3-14(23)9-25-16;1-9-8-15-5-6-16(9)10-3-4-12(14)11(7-10)13(17)18-2/h5-6,11-14,18,20,24H,3-4,7-10,15-17H2,1-2H3,(H,36,40);4-5,10-13,17,19,23H,2-3,6-9,14-16H2,1H3,(H,35,40)(H,38,39);5-7,11H,1-4,8-9H2,(H,22,24);3-4,7,9,15H,5-6,8H2,1-2H3/t18-,24+,29-;17-,23+,28-;16-;9-/m0000/s1
InChIKeyMSTVAKJTYFPLBC-FXJPNURKSA-N
MW1788.80 g/mol
LogP14.16
Rot. Bonds20

About 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate

5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate (PubChem CID 159660798) has the molecular formula C89H100F15N9O13 and a molecular weight of 1788.80 g/mol. Its IUPAC name is 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Name5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate
PubChem CID159660798
Molecular FormulaC89H100F15N9O13
Molecular Weight1788.80 g/mol
Exact Mass1787.72
IUPAC Name5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)C[C@@H]2C)ccc1F.COC(=O)c1cc(N2CCNC[C@@H]2C)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C1CC[C@@](C(=O)NCc2cc(F)cc(C(F)(F)F)c2)(C2CC2)OC1
InChIInChI=1S/C30H34F5N3O4.C29H32F5N3O4.C17H17F4NO3.C13H17FN2O2/c1-18-16-37(9-10-38(18)23-5-6-26(32)25(14-23)27(39)41-2)24-7-8-29(42-17-24,20-3-4-20)28(40)36-15-19-11-21(30(33,34)35)13-22(31)12-19;1-17-15-36(8-9-37(17)22-4-5-25(31)24(13-22)26(38)39)23-6-7-28(41-16-23,19-2-3-19)27(40)35-14-18-10-20(29(32,33)34)12-21(30)11-18;18-13-6-10(5-12(7-13)17(19,20)21)8-22-15(24)16(11-1-2-11)4-3-14(23)9-25-16;1-9-8-15-5-6-16(9)10-3-4-12(14)11(7-10)13(17)18-2/h5-6,11-14,18,20,24H,3-4,7-10,15-17H2,1-2H3,(H,36,40);4-5,10-13,17,19,23H,2-3,6-9,14-16H2,1H3,(H,35,40)(H,38,39);5-7,11H,1-4,8-9H2,(H,22,24);3-4,7,9,15H,5-6,8H2,1-2H3/t18-,24+,29-;17-,23+,28-;16-;9-/m0000/s1
InChIKeyMSTVAKJTYFPLBC-FXJPNURKSA-N
XLogP14.16
TPSA250.19 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001788.80
LogP ≤ 514.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate?
The IUPAC name of 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate (CID 159660798) is 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate.
What is the SMILES notation for 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate?
The canonical SMILES for 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate is COC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)C[C@@H]2C)ccc1F.COC(=O)c1cc(N2CCNC[C@@H]2C)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C1CC[C@@](C(=O)NCc2cc(F)cc(C(F)(F)F)c2)(C2CC2)OC1.
What is the InChIKey of 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate?
The InChIKey is MSTVAKJTYFPLBC-FXJPNURKSA-N. The full InChI is InChI=1S/C30H34F5N3O4.C29H32F5N3O4.C17H17F4NO3.C13H17FN2O2/c1-18-16-37(9-10-38(18)23-5-6-26(32)25(14-23)27(39)41-2)24-7-8-29(42-17-24,20-3-4-20)28(40)36-15-19-11-21(30(33,34)35)13-22(31)12-19;1-17-15-36(8-9-37(17)22-4-5-25(31)24(13-22)26(38)39)23-6-7-28(41-16-23,19-2-3-19)27(40)35-14-18-10-20(29(32,33)34)12-21(30)11-18;18-13-6-10(5-12(7-13)17(19,20)21)8-22-15(24)16(11-1-2-11)4-3-14(23)9-25-16;1-9-8-15-5-6-16(9)10-3-4-12(14)11(7-10)13(17)18-2/h5-6,11-14,18,20,24H,3-4,7-10,15-17H2,1-2H3,(H,36,40);4-5,10-13,17,19,23H,2-3,6-9,14-16H2,1H3,(H,35,40)(H,38,39);5-7,11H,1-4,8-9H2,(H,22,24);3-4,7,9,15H,5-6,8H2,1-2H3/t18-,24+,29-;17-,23+,28-;16-;9-/m0000/s1.
What are the key properties of 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate?
5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate has a molecular weight of 1788.80 g/mol, XLogP of 14.16, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate is sourced from PubChem (CID 159660798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).