cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C35H30F5N3O3 — CID 86268486

IUPACcis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4c(F)cc(-c5ccc(C(F)(F)F)cc5)cc4F)c3c2)nc1
InChIInChI=1S/C35H30F5N3O3/c1-20-6-11-24(41-17-20)19-46-25-12-13-31-32(16-25)43(33(42-31)26-4-2-3-5-27(26)34(44)45)18-28-29(36)14-22(15-30(28)37)21-7-9-23(10-8-21)35(38,39)40/h6-17,26-27H,2-5,18-19H2,1H3,(H,44,45)/t26-,27+/m0/s1
InChIKeyLJMRBUSDPLWOEB-RRPNLBNLSA-N
MW635.63 g/mol
LogP8.69
Rot. Bonds8

About cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 86268486) has the molecular formula C35H30F5N3O3 and a molecular weight of 635.63 g/mol. Its IUPAC name is cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID86268486
Molecular FormulaC35H30F5N3O3
Molecular Weight635.63 g/mol
Exact Mass635.22
IUPAC Namecis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4c(F)cc(-c5ccc(C(F)(F)F)cc5)cc4F)c3c2)nc1
InChIInChI=1S/C35H30F5N3O3/c1-20-6-11-24(41-17-20)19-46-25-12-13-31-32(16-25)43(33(42-31)26-4-2-3-5-27(26)34(44)45)18-28-29(36)14-22(15-30(28)37)21-7-9-23(10-8-21)35(38,39)40/h6-17,26-27H,2-5,18-19H2,1H3,(H,44,45)/t26-,27+/m0/s1
InChIKeyLJMRBUSDPLWOEB-RRPNLBNLSA-N
XLogP8.69
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.63
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 86268486) is cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4c(F)cc(-c5ccc(C(F)(F)F)cc5)cc4F)c3c2)nc1.
What is the InChIKey of cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LJMRBUSDPLWOEB-RRPNLBNLSA-N. The full InChI is InChI=1S/C35H30F5N3O3/c1-20-6-11-24(41-17-20)19-46-25-12-13-31-32(16-25)43(33(42-31)26-4-2-3-5-27(26)34(44)45)18-28-29(36)14-22(15-30(28)37)21-7-9-23(10-8-21)35(38,39)40/h6-17,26-27H,2-5,18-19H2,1H3,(H,44,45)/t26-,27+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 635.63 g/mol, XLogP of 8.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86268486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).