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

C30H28F3N3O4 — CID 66810335

IUPAC4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-fluorobenzoic acid
SMILESCO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)Nc1ccc(C(=O)O)cc1F)C1CCCCC1
InChIInChI=1S/C30H28F3N3O4/c1-40-27(18-10-6-3-7-11-18)28-34-24-15-20(31)21(32)16-25(24)36(28)26(17-8-4-2-5-9-17)29(37)35-23-13-12-19(30(38)39)14-22(23)33/h3,6-7,10-17,26-27H,2,4-5,8-9H2,1H3,(H,35,37)(H,38,39)/t26?,27-/m1/s1
InChIKeyNAXPOLIXZHPAFU-SSYAZFEXSA-N
MW551.57 g/mol
LogP6.65
Rot. Bonds8

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

4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-fluorobenzoic acid (PubChem CID 66810335) has the molecular formula C30H28F3N3O4 and a molecular weight of 551.57 g/mol. Its IUPAC name is 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-fluorobenzoic acid
PubChem CID66810335
Molecular FormulaC30H28F3N3O4
Molecular Weight551.57 g/mol
Exact Mass551.20
IUPAC Name4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-fluorobenzoic acid
SMILESCO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)Nc1ccc(C(=O)O)cc1F)C1CCCCC1
InChIInChI=1S/C30H28F3N3O4/c1-40-27(18-10-6-3-7-11-18)28-34-24-15-20(31)21(32)16-25(24)36(28)26(17-8-4-2-5-9-17)29(37)35-23-13-12-19(30(38)39)14-22(23)33/h3,6-7,10-17,26-27H,2,4-5,8-9H2,1H3,(H,35,37)(H,38,39)/t26?,27-/m1/s1
InChIKeyNAXPOLIXZHPAFU-SSYAZFEXSA-N
XLogP6.65
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 56.65
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-fluorobenzoic acid?
The IUPAC name of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-fluorobenzoic acid (CID 66810335) is 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-fluorobenzoic 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-fluorobenzoic acid?
The canonical SMILES for 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-fluorobenzoic acid is CO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)Nc1ccc(C(=O)O)cc1F)C1CCCCC1.
What is the InChIKey of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-fluorobenzoic acid?
The InChIKey is NAXPOLIXZHPAFU-SSYAZFEXSA-N. The full InChI is InChI=1S/C30H28F3N3O4/c1-40-27(18-10-6-3-7-11-18)28-34-24-15-20(31)21(32)16-25(24)36(28)26(17-8-4-2-5-9-17)29(37)35-23-13-12-19(30(38)39)14-22(23)33/h3,6-7,10-17,26-27H,2,4-5,8-9H2,1H3,(H,35,37)(H,38,39)/t26?,27-/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-fluorobenzoic acid?
4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]-3-fluorobenzoic acid has a molecular weight of 551.57 g/mol, XLogP of 6.65, 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-fluorobenzoic acid is sourced from PubChem (CID 66810335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).