4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid

C31H31F2N3O4 — CID 66810351

IUPAC4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid
SMILESCO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)Nc1ccc(C(=O)O)cc1C)C1CCCCC1
InChIInChI=1S/C31H31F2N3O4/c1-18-15-21(31(38)39)13-14-24(18)35-30(37)27(19-9-5-3-6-10-19)36-26-17-23(33)22(32)16-25(26)34-29(36)28(40-2)20-11-7-4-8-12-20/h4,7-8,11-17,19,27-28H,3,5-6,9-10H2,1-2H3,(H,35,37)(H,38,39)/t27?,28-/m1/s1
InChIKeyBSVZSJAYLYHCBM-PLYLYKGUSA-N
MW547.60 g/mol
LogP6.82
Rot. Bonds8

About 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid

4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid (PubChem CID 66810351) has the molecular formula C31H31F2N3O4 and a molecular weight of 547.60 g/mol. Its IUPAC name is 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid
PubChem CID66810351
Molecular FormulaC31H31F2N3O4
Molecular Weight547.60 g/mol
Exact Mass547.23
IUPAC Name4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid
SMILESCO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)Nc1ccc(C(=O)O)cc1C)C1CCCCC1
InChIInChI=1S/C31H31F2N3O4/c1-18-15-21(31(38)39)13-14-24(18)35-30(37)27(19-9-5-3-6-10-19)36-26-17-23(33)22(32)16-25(26)34-29(36)28(40-2)20-11-7-4-8-12-20/h4,7-8,11-17,19,27-28H,3,5-6,9-10H2,1-2H3,(H,35,37)(H,38,39)/t27?,28-/m1/s1
InChIKeyBSVZSJAYLYHCBM-PLYLYKGUSA-N
XLogP6.82
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid (CID 66810351) is 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid is CO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)Nc1ccc(C(=O)O)cc1C)C1CCCCC1.
What is the InChIKey of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid?
The InChIKey is BSVZSJAYLYHCBM-PLYLYKGUSA-N. The full InChI is InChI=1S/C31H31F2N3O4/c1-18-15-21(31(38)39)13-14-24(18)35-30(37)27(19-9-5-3-6-10-19)36-26-17-23(33)22(32)16-25(26)34-29(36)28(40-2)20-11-7-4-8-12-20/h4,7-8,11-17,19,27-28H,3,5-6,9-10H2,1-2H3,(H,35,37)(H,38,39)/t27?,28-/m1/s1.
What are the key properties of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid?
4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid has a molecular weight of 547.60 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 66810351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).