cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C35H31F4N3O3 — CID 86268485

IUPACcis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)c3c2)c(F)c1
InChIInChI=1S/C35H31F4N3O3/c1-21-16-29(36)31(40-18-21)20-45-26-14-15-30-32(17-26)42(33(41-30)27-4-2-3-5-28(27)34(43)44)19-22-6-8-23(9-7-22)24-10-12-25(13-11-24)35(37,38)39/h6-18,27-28H,2-5,19-20H2,1H3,(H,43,44)/t27-,28+/m0/s1
InChIKeyUKVIUBXBDXPOOI-WUFINQPMSA-N
MW617.64 g/mol
LogP8.55
Rot. Bonds8

About cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 86268485) has the molecular formula C35H31F4N3O3 and a molecular weight of 617.64 g/mol. Its IUPAC name is cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID86268485
Molecular FormulaC35H31F4N3O3
Molecular Weight617.64 g/mol
Exact Mass617.23
IUPAC Namecis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)c3c2)c(F)c1
InChIInChI=1S/C35H31F4N3O3/c1-21-16-29(36)31(40-18-21)20-45-26-14-15-30-32(17-26)42(33(41-30)27-4-2-3-5-28(27)34(43)44)19-22-6-8-23(9-7-22)24-10-12-25(13-11-24)35(37,38)39/h6-18,27-28H,2-5,19-20H2,1H3,(H,43,44)/t27-,28+/m0/s1
InChIKeyUKVIUBXBDXPOOI-WUFINQPMSA-N
XLogP8.55
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.64
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 86268485) is cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)c3c2)c(F)c1.
What is the InChIKey of cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is UKVIUBXBDXPOOI-WUFINQPMSA-N. The full InChI is InChI=1S/C35H31F4N3O3/c1-21-16-29(36)31(40-18-21)20-45-26-14-15-30-32(17-26)42(33(41-30)27-4-2-3-5-28(27)34(43)44)19-22-6-8-23(9-7-22)24-10-12-25(13-11-24)35(37,38)39/h6-18,27-28H,2-5,19-20H2,1H3,(H,43,44)/t27-,28+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 617.64 g/mol, XLogP of 8.55, 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-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86268485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).