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

C34H35F5N4O3 — CID 130177717

IUPAC(1R)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc(C4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(C(F)(F)F)CC5)cc4F)c3c2)c(F)c1
InChIInChI=1S/C34H35F5N4O3/c1-20-14-28(36)30(40-17-20)19-46-24-8-9-29-31(16-24)43(32(41-29)25-4-2-3-5-26(25)33(44)45)18-21-6-7-23(15-27(21)35)42-12-10-22(11-13-42)34(37,38)39/h6-9,14-17,22,25-26H,2-5,10-13,18-19H2,1H3,(H,44,45)/t25?,26-/m1/s1
InChIKeyVBVUCUSTSTZGQU-FXDYGKIASA-N
MW642.67 g/mol
LogP7.78
Rot. Bonds8

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

(1R)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 130177717) has the molecular formula C34H35F5N4O3 and a molecular weight of 642.67 g/mol. Its IUPAC name is (1R)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID130177717
Molecular FormulaC34H35F5N4O3
Molecular Weight642.67 g/mol
Exact Mass642.26
IUPAC Name(1R)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc(C4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(C(F)(F)F)CC5)cc4F)c3c2)c(F)c1
InChIInChI=1S/C34H35F5N4O3/c1-20-14-28(36)30(40-17-20)19-46-24-8-9-29-31(16-24)43(32(41-29)25-4-2-3-5-26(25)33(44)45)18-21-6-7-23(15-27(21)35)42-12-10-22(11-13-42)34(37,38)39/h6-9,14-17,22,25-26H,2-5,10-13,18-19H2,1H3,(H,44,45)/t25?,26-/m1/s1
InChIKeyVBVUCUSTSTZGQU-FXDYGKIASA-N
XLogP7.78
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 130177717) is (1R)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cnc(COc2ccc3nc(C4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(C(F)(F)F)CC5)cc4F)c3c2)c(F)c1.
What is the InChIKey of (1R)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VBVUCUSTSTZGQU-FXDYGKIASA-N. The full InChI is InChI=1S/C34H35F5N4O3/c1-20-14-28(36)30(40-17-20)19-46-24-8-9-29-31(16-24)43(32(41-29)25-4-2-3-5-26(25)33(44)45)18-21-6-7-23(15-27(21)35)42-12-10-22(11-13-42)34(37,38)39/h6-9,14-17,22,25-26H,2-5,10-13,18-19H2,1H3,(H,44,45)/t25?,26-/m1/s1.
What are the key properties of (1R)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
(1R)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 642.67 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 130177717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).