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

C29H26ClF4N3O4 — CID 90411817

IUPACcis-(1R,2S)-2-[5-chloro-1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2cc3c(cc2Cl)nc([C@H]2CCCC[C@H]2C(=O)O)n3Cc2ccc(OC(F)(F)F)cc2F)nc1
InChIInChI=1S/C29H26ClF4N3O4/c1-16-6-8-18(35-13-16)15-40-26-12-25-24(11-22(26)30)36-27(20-4-2-3-5-21(20)28(38)39)37(25)14-17-7-9-19(10-23(17)31)41-29(32,33)34/h6-13,20-21H,2-5,14-15H2,1H3,(H,38,39)/t20-,21+/m0/s1
InChIKeyCICGCHBRFUJEIR-LEWJYISDSA-N
MW591.99 g/mol
LogP7.42
Rot. Bonds8

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

cis-(1R,2S)-2-[5-chloro-1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90411817) has the molecular formula C29H26ClF4N3O4 and a molecular weight of 591.99 g/mol. Its IUPAC name is cis-(1R,2S)-2-[5-chloro-1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[5-chloro-1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90411817
Molecular FormulaC29H26ClF4N3O4
Molecular Weight591.99 g/mol
Exact Mass591.15
IUPAC Namecis-(1R,2S)-2-[5-chloro-1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2cc3c(cc2Cl)nc([C@H]2CCCC[C@H]2C(=O)O)n3Cc2ccc(OC(F)(F)F)cc2F)nc1
InChIInChI=1S/C29H26ClF4N3O4/c1-16-6-8-18(35-13-16)15-40-26-12-25-24(11-22(26)30)36-27(20-4-2-3-5-21(20)28(38)39)37(25)14-17-7-9-19(10-23(17)31)41-29(32,33)34/h6-13,20-21H,2-5,14-15H2,1H3,(H,38,39)/t20-,21+/m0/s1
InChIKeyCICGCHBRFUJEIR-LEWJYISDSA-N
XLogP7.42
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.99
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[5-chloro-1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[5-chloro-1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90411817) is cis-(1R,2S)-2-[5-chloro-1-[[2-fluoro-4-(trifluoromethoxy)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-[5-chloro-1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[5-chloro-1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(COc2cc3c(cc2Cl)nc([C@H]2CCCC[C@H]2C(=O)O)n3Cc2ccc(OC(F)(F)F)cc2F)nc1.
What is the InChIKey of cis-(1R,2S)-2-[5-chloro-1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is CICGCHBRFUJEIR-LEWJYISDSA-N. The full InChI is InChI=1S/C29H26ClF4N3O4/c1-16-6-8-18(35-13-16)15-40-26-12-25-24(11-22(26)30)36-27(20-4-2-3-5-21(20)28(38)39)37(25)14-17-7-9-19(10-23(17)31)41-29(32,33)34/h6-13,20-21H,2-5,14-15H2,1H3,(H,38,39)/t20-,21+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[5-chloro-1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[5-chloro-1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 591.99 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[5-chloro-1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90411817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).