2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide

C39H43ClFN5O4 — CID 168678373

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCCCc3ccc(OC)cc3)ccc21
InChIInChI=1S/C39H43ClFN5O4/c1-48-22-21-46-36-15-11-29(39(47)42-18-4-5-27-8-13-32(49-2)14-9-27)23-35(36)43-37(46)25-45-19-16-28(17-20-45)34-6-3-7-38(44-34)50-26-30-10-12-31(40)24-33(30)41/h3,6-15,23-24,28H,4-5,16-22,25-26H2,1-2H3,(H,42,47)
InChIKeyOQIXBMBIXGTTQQ-UHFFFAOYSA-N
MW700.26 g/mol
LogP7.20
Rot. Bonds15

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide (PubChem CID 168678373) has the molecular formula C39H43ClFN5O4 and a molecular weight of 700.26 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide
PubChem CID168678373
Molecular FormulaC39H43ClFN5O4
Molecular Weight700.26 g/mol
Exact Mass699.30
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCCCc3ccc(OC)cc3)ccc21
InChIInChI=1S/C39H43ClFN5O4/c1-48-22-21-46-36-15-11-29(39(47)42-18-4-5-27-8-13-32(49-2)14-9-27)23-35(36)43-37(46)25-45-19-16-28(17-20-45)34-6-3-7-38(44-34)50-26-30-10-12-31(40)24-33(30)41/h3,6-15,23-24,28H,4-5,16-22,25-26H2,1-2H3,(H,42,47)
InChIKeyOQIXBMBIXGTTQQ-UHFFFAOYSA-N
XLogP7.20
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.26
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide (CID 168678373) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCCCc3ccc(OC)cc3)ccc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide?
The InChIKey is OQIXBMBIXGTTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClFN5O4/c1-48-22-21-46-36-15-11-29(39(47)42-18-4-5-27-8-13-32(49-2)14-9-27)23-35(36)43-37(46)25-45-19-16-28(17-20-45)34-6-3-7-38(44-34)50-26-30-10-12-31(40)24-33(30)41/h3,6-15,23-24,28H,4-5,16-22,25-26H2,1-2H3,(H,42,47).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide has a molecular weight of 700.26 g/mol, XLogP of 7.20, 15 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]-1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).