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

C32H34ClFN4O4 — CID 134611054

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methoxycyclobutyl)methyl]benzimidazole-5-carboxylic acid
SMILESCOC1(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)CCC1
InChIInChI=1S/C32H34ClFN4O4/c1-41-32(12-3-13-32)20-38-28-16-22(31(39)40)7-9-27(28)35-29(38)18-37-14-10-21(11-15-37)26-4-2-5-30(36-26)42-19-23-6-8-24(33)17-25(23)34/h2,4-9,16-17,21H,3,10-15,18-20H2,1H3,(H,39,40)
InChIKeyZNJWWBZJDHDSLA-UHFFFAOYSA-N
MW593.10 g/mol
LogP6.45
Rot. Bonds10

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methoxycyclobutyl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 134611054) 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-[(1-methoxycyclobutyl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methoxycyclobutyl)methyl]benzimidazole-5-carboxylic acid
PubChem CID134611054
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-[(1-methoxycyclobutyl)methyl]benzimidazole-5-carboxylic acid
SMILESCOC1(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)CCC1
InChIInChI=1S/C32H34ClFN4O4/c1-41-32(12-3-13-32)20-38-28-16-22(31(39)40)7-9-27(28)35-29(38)18-37-14-10-21(11-15-37)26-4-2-5-30(36-26)42-19-23-6-8-24(33)17-25(23)34/h2,4-9,16-17,21H,3,10-15,18-20H2,1H3,(H,39,40)
InChIKeyZNJWWBZJDHDSLA-UHFFFAOYSA-N
XLogP6.45
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.10
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[(1-methoxycyclobutyl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methoxycyclobutyl)methyl]benzimidazole-5-carboxylic acid (CID 134611054) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methoxycyclobutyl)methyl]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-[(1-methoxycyclobutyl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methoxycyclobutyl)methyl]benzimidazole-5-carboxylic acid is COC1(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)CCC1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methoxycyclobutyl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is ZNJWWBZJDHDSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O4/c1-41-32(12-3-13-32)20-38-28-16-22(31(39)40)7-9-27(28)35-29(38)18-37-14-10-21(11-15-37)26-4-2-5-30(36-26)42-19-23-6-8-24(33)17-25(23)34/h2,4-9,16-17,21H,3,10-15,18-20H2,1H3,(H,39,40).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methoxycyclobutyl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methoxycyclobutyl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 593.10 g/mol, XLogP of 6.45, 10 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-[(1-methoxycyclobutyl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).