methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate

C32H31ClFN5O3 — CID 162716102

IUPACmethyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3ccc[nH]3)c2c1
InChIInChI=1S/C32H31ClFN5O3/c1-41-32(40)22-8-10-28-29(16-22)39(18-25-4-3-13-35-25)30(36-28)19-38-14-11-21(12-15-38)27-5-2-6-31(37-27)42-20-23-7-9-24(33)17-26(23)34/h2-10,13,16-17,21,35H,11-12,14-15,18-20H2,1H3
InChIKeyZBECXSNQRHULJS-UHFFFAOYSA-N
MW588.08 g/mol
LogP6.35
Rot. Bonds9

About methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 162716102) has the molecular formula C32H31ClFN5O3 and a molecular weight of 588.08 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID162716102
Molecular FormulaC32H31ClFN5O3
Molecular Weight588.08 g/mol
Exact Mass587.21
IUPAC Namemethyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3ccc[nH]3)c2c1
InChIInChI=1S/C32H31ClFN5O3/c1-41-32(40)22-8-10-28-29(16-22)39(18-25-4-3-13-35-25)30(36-28)19-38-14-11-21(12-15-38)27-5-2-6-31(37-27)42-20-23-7-9-24(33)17-26(23)34/h2-10,13,16-17,21,35H,11-12,14-15,18-20H2,1H3
InChIKeyZBECXSNQRHULJS-UHFFFAOYSA-N
XLogP6.35
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.08
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate (CID 162716102) is methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3ccc[nH]3)c2c1.
What is the InChIKey of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is ZBECXSNQRHULJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN5O3/c1-41-32(40)22-8-10-28-29(16-22)39(18-25-4-3-13-35-25)30(36-28)19-38-14-11-21(12-15-38)27-5-2-6-31(37-27)42-20-23-7-9-24(33)17-26(23)34/h2-10,13,16-17,21,35H,11-12,14-15,18-20H2,1H3.
What are the key properties of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate?
methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 588.08 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 162716102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).