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

C32H32ClFN6O3 — CID 139208622

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1ccnc1Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H32ClFN6O3/c1-2-39-15-12-35-29(39)19-40-28-16-22(32(41)42)7-9-27(28)36-30(40)18-38-13-10-21(11-14-38)26-4-3-5-31(37-26)43-20-23-6-8-24(33)17-25(23)34/h3-9,12,15-17,21H,2,10-11,13-14,18-20H2,1H3,(H,41,42)
InChIKeyGYJSBKLQKDSRBN-UHFFFAOYSA-N
MW603.10 g/mol
LogP6.15
Rot. Bonds10

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 139208622) has the molecular formula C32H32ClFN6O3 and a molecular weight of 603.10 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID139208622
Molecular FormulaC32H32ClFN6O3
Molecular Weight603.10 g/mol
Exact Mass602.22
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCn1ccnc1Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H32ClFN6O3/c1-2-39-15-12-35-29(39)19-40-28-16-22(32(41)42)7-9-27(28)36-30(40)18-38-13-10-21(11-14-38)26-4-3-5-31(37-26)43-20-23-6-8-24(33)17-25(23)34/h3-9,12,15-17,21H,2,10-11,13-14,18-20H2,1H3,(H,41,42)
InChIKeyGYJSBKLQKDSRBN-UHFFFAOYSA-N
XLogP6.15
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.10
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-ethylimidazol-2-yl)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-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid (CID 139208622) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)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-ethylimidazol-2-yl)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-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid is CCn1ccnc1Cn1c(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-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is GYJSBKLQKDSRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN6O3/c1-2-39-15-12-35-29(39)19-40-28-16-22(32(41)42)7-9-27(28)36-30(40)18-38-13-10-21(11-14-38)26-4-3-5-31(37-26)43-20-23-6-8-24(33)17-25(23)34/h3-9,12,15-17,21H,2,10-11,13-14,18-20H2,1H3,(H,41,42).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 603.10 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).