2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid

C32H34ClFN4O4 — CID 139208511

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid
SMILESCO[C@@H]1CCC[C@H]1n1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H34ClFN4O4/c1-41-29-6-3-5-27(29)38-28-16-21(32(39)40)9-11-26(28)35-30(38)18-37-14-12-20(13-15-37)25-4-2-7-31(36-25)42-19-22-8-10-23(33)17-24(22)34/h2,4,7-11,16-17,20,27,29H,3,5-6,12-15,18-19H2,1H3,(H,39,40)/t27-,29-/m1/s1
InChIKeyUMJIVSTZECPXBY-XRKRLSELSA-N
MW593.10 g/mol
LogP6.62
Rot. Bonds9

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid (PubChem CID 139208511) has the molecular formula C32H34ClFN4O4 and a molecular weight of 593.10 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid
PubChem CID139208511
Molecular FormulaC32H34ClFN4O4
Molecular Weight593.10 g/mol
Exact Mass592.23
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid
SMILESCO[C@@H]1CCC[C@H]1n1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H34ClFN4O4/c1-41-29-6-3-5-27(29)38-28-16-21(32(39)40)9-11-26(28)35-30(38)18-37-14-12-20(13-15-37)25-4-2-7-31(36-25)42-19-22-8-10-23(33)17-24(22)34/h2,4,7-11,16-17,20,27,29H,3,5-6,12-15,18-19H2,1H3,(H,39,40)/t27-,29-/m1/s1
InChIKeyUMJIVSTZECPXBY-XRKRLSELSA-N
XLogP6.62
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.10
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid (CID 139208511) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid is CO[C@@H]1CCC[C@H]1n1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid?
The InChIKey is UMJIVSTZECPXBY-XRKRLSELSA-N. The full InChI is InChI=1S/C32H34ClFN4O4/c1-41-29-6-3-5-27(29)38-28-16-21(32(39)40)9-11-26(28)35-30(38)18-37-14-12-20(13-15-37)25-4-2-7-31(36-25)42-19-22-8-10-23(33)17-24(22)34/h2,4,7-11,16-17,20,27,29H,3,5-6,12-15,18-19H2,1H3,(H,39,40)/t27-,29-/m1/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid has a molecular weight of 593.10 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1R,2R)-2-methoxycyclopentyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).