(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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 CID | 130177717 |
| Molecular Formula | C34H35F5N4O3 |
| Molecular Weight | 642.67 g/mol |
| Exact Mass | 642.26 |
| 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 |
| SMILES | Cc1cnc(COc2ccc3nc(C4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(C(F)(F)F)CC5)cc4F)c3c2)c(F)c1 |
| InChI | 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 |
| InChIKey | VBVUCUSTSTZGQU-FXDYGKIASA-N |
| XLogP | 7.78 |
| TPSA | 80.48 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 642.67 |
| LogP ≤ 5 | 7.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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).
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Sources
- PubChem CID 130177717 — identifiers, structure, computed properties (public domain)
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