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

C34H38F2N4O3 — CID 85470875

IUPACcis-(1S,2R)-2-[1-[[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(N5CCC(C)CC5)cc4F)c3c2)c(F)c1
InChIInChI=1S/C34H38F2N4O3/c1-21-11-13-39(14-12-21)24-8-7-23(28(35)16-24)19-40-32-17-25(43-20-31-29(36)15-22(2)18-37-31)9-10-30(32)38-33(40)26-5-3-4-6-27(26)34(41)42/h7-10,15-18,21,26-27H,3-6,11-14,19-20H2,1-2H3,(H,41,42)/t26-,27+/m1/s1
InChIKeyLDKVRWYJUDBEJB-SXOMAYOGSA-N
MW588.70 g/mol
LogP7.24
Rot. Bonds8

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

cis-(1S,2R)-2-[1-[[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 85470875) has the molecular formula C34H38F2N4O3 and a molecular weight of 588.70 g/mol. Its IUPAC name is cis-(1S,2R)-2-[1-[[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[1-[[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID85470875
Molecular FormulaC34H38F2N4O3
Molecular Weight588.70 g/mol
Exact Mass588.29
IUPAC Namecis-(1S,2R)-2-[1-[[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(N5CCC(C)CC5)cc4F)c3c2)c(F)c1
InChIInChI=1S/C34H38F2N4O3/c1-21-11-13-39(14-12-21)24-8-7-23(28(35)16-24)19-40-32-17-25(43-20-31-29(36)15-22(2)18-37-31)9-10-30(32)38-33(40)26-5-3-4-6-27(26)34(41)42/h7-10,15-18,21,26-27H,3-6,11-14,19-20H2,1-2H3,(H,41,42)/t26-,27+/m1/s1
InChIKeyLDKVRWYJUDBEJB-SXOMAYOGSA-N
XLogP7.24
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 57.24
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-[1-[[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[1-[[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 85470875) is cis-(1S,2R)-2-[1-[[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[1-[[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[1-[[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cnc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(N5CCC(C)CC5)cc4F)c3c2)c(F)c1.
What is the InChIKey of cis-(1S,2R)-2-[1-[[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LDKVRWYJUDBEJB-SXOMAYOGSA-N. The full InChI is InChI=1S/C34H38F2N4O3/c1-21-11-13-39(14-12-21)24-8-7-23(28(35)16-24)19-40-32-17-25(43-20-31-29(36)15-22(2)18-37-31)9-10-30(32)38-33(40)26-5-3-4-6-27(26)34(41)42/h7-10,15-18,21,26-27H,3-6,11-14,19-20H2,1-2H3,(H,41,42)/t26-,27+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[1-[[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[1-[[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 588.70 g/mol, XLogP of 7.24, 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-[1-[[2-fluoro-4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 85470875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).