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

C33H31F3N4O3 — CID 90410852

IUPACcis-(1S,2R)-2-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4cccc(-c5ccc(C(F)(F)F)cc5)c4)c3c2)n1
InChIInChI=1S/C33H31F3N4O3/c1-39-16-15-25(38-39)20-43-26-13-14-29-30(18-26)40(31(37-29)27-7-2-3-8-28(27)32(41)42)19-21-5-4-6-23(17-21)22-9-11-24(12-10-22)33(34,35)36/h4-6,9-18,27-28H,2-3,7-8,19-20H2,1H3,(H,41,42)/t27-,28+/m1/s1
InChIKeyVVVRYENYLPVZME-IZLXSDGUSA-N
MW588.63 g/mol
LogP7.44
Rot. Bonds8

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

cis-(1S,2R)-2-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90410852) has the molecular formula C33H31F3N4O3 and a molecular weight of 588.63 g/mol. Its IUPAC name is cis-(1S,2R)-2-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90410852
Molecular FormulaC33H31F3N4O3
Molecular Weight588.63 g/mol
Exact Mass588.23
IUPAC Namecis-(1S,2R)-2-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4cccc(-c5ccc(C(F)(F)F)cc5)c4)c3c2)n1
InChIInChI=1S/C33H31F3N4O3/c1-39-16-15-25(38-39)20-43-26-13-14-29-30(18-26)40(31(37-29)27-7-2-3-8-28(27)32(41)42)19-21-5-4-6-23(17-21)22-9-11-24(12-10-22)33(34,35)36/h4-6,9-18,27-28H,2-3,7-8,19-20H2,1H3,(H,41,42)/t27-,28+/m1/s1
InChIKeyVVVRYENYLPVZME-IZLXSDGUSA-N
XLogP7.44
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90410852) is cis-(1S,2R)-2-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cn1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4cccc(-c5ccc(C(F)(F)F)cc5)c4)c3c2)n1.
What is the InChIKey of cis-(1S,2R)-2-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VVVRYENYLPVZME-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H31F3N4O3/c1-39-16-15-25(38-39)20-43-26-13-14-29-30(18-26)40(31(37-29)27-7-2-3-8-28(27)32(41)42)19-21-5-4-6-23(17-21)22-9-11-24(12-10-22)33(34,35)36/h4-6,9-18,27-28H,2-3,7-8,19-20H2,1H3,(H,41,42)/t27-,28+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 588.63 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90410852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).