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

C27H26ClFN4O3 — CID 134611157

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C27H26ClFN4O3/c1-32-24-13-18(27(34)35)6-8-23(24)30-25(32)15-33-11-9-17(10-12-33)22-3-2-4-26(31-22)36-16-19-5-7-20(28)14-21(19)29/h2-8,13-14,17H,9-12,15-16H2,1H3,(H,34,35)
InChIKeyGVBZZYXNJYZMGA-UHFFFAOYSA-N
MW508.98 g/mol
LogP5.42
Rot. Bonds7

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 134611157) has the molecular formula C27H26ClFN4O3 and a molecular weight of 508.98 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
PubChem CID134611157
Molecular FormulaC27H26ClFN4O3
Molecular Weight508.98 g/mol
Exact Mass508.17
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C27H26ClFN4O3/c1-32-24-13-18(27(34)35)6-8-23(24)30-25(32)15-33-11-9-17(10-12-33)22-3-2-4-26(31-22)36-16-19-5-7-20(28)14-21(19)29/h2-8,13-14,17H,9-12,15-16H2,1H3,(H,34,35)
InChIKeyGVBZZYXNJYZMGA-UHFFFAOYSA-N
XLogP5.42
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.98
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid (CID 134611157) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid is Cn1c(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-methylbenzimidazole-5-carboxylic acid?
The InChIKey is GVBZZYXNJYZMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O3/c1-32-24-13-18(27(34)35)6-8-23(24)30-25(32)15-33-11-9-17(10-12-33)22-3-2-4-26(31-22)36-16-19-5-7-20(28)14-21(19)29/h2-8,13-14,17H,9-12,15-16H2,1H3,(H,34,35).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 508.98 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).