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

C38H40ClFN6O4 — CID 168678380

IUPACN-[(4-acetamidophenyl)methyl]-2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCc3ccc(NC(C)=O)cc3)ccc21
InChIInChI=1S/C38H40ClFN6O4/c1-25(47)42-31-11-6-26(7-12-31)22-41-38(48)28-9-13-35-34(20-28)43-36(46(35)18-19-49-2)23-45-16-14-27(15-17-45)33-4-3-5-37(44-33)50-24-29-8-10-30(39)21-32(29)40/h3-13,20-21,27H,14-19,22-24H2,1-2H3,(H,41,48)(H,42,47)
InChIKeyGGXRCVSKYGQBMC-UHFFFAOYSA-N
MW699.23 g/mol
LogP6.72
Rot. Bonds13

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

N-[(4-acetamidophenyl)methyl]-2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide (PubChem CID 168678380) has the molecular formula C38H40ClFN6O4 and a molecular weight of 699.23 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)methyl]-2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)methyl]-2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
PubChem CID168678380
Molecular FormulaC38H40ClFN6O4
Molecular Weight699.23 g/mol
Exact Mass698.28
IUPAC NameN-[(4-acetamidophenyl)methyl]-2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCc3ccc(NC(C)=O)cc3)ccc21
InChIInChI=1S/C38H40ClFN6O4/c1-25(47)42-31-11-6-26(7-12-31)22-41-38(48)28-9-13-35-34(20-28)43-36(46(35)18-19-49-2)23-45-16-14-27(15-17-45)33-4-3-5-37(44-33)50-24-29-8-10-30(39)21-32(29)40/h3-13,20-21,27H,14-19,22-24H2,1-2H3,(H,41,48)(H,42,47)
InChIKeyGGXRCVSKYGQBMC-UHFFFAOYSA-N
XLogP6.72
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.23
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)methyl]-2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(4-acetamidophenyl)methyl]-2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide (CID 168678380) is N-[(4-acetamidophenyl)methyl]-2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-acetamidophenyl)methyl]-2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-acetamidophenyl)methyl]-2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCc3ccc(NC(C)=O)cc3)ccc21.
What is the InChIKey of N-[(4-acetamidophenyl)methyl]-2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The InChIKey is GGXRCVSKYGQBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClFN6O4/c1-25(47)42-31-11-6-26(7-12-31)22-41-38(48)28-9-13-35-34(20-28)43-36(46(35)18-19-49-2)23-45-16-14-27(15-17-45)33-4-3-5-37(44-33)50-24-29-8-10-30(39)21-32(29)40/h3-13,20-21,27H,14-19,22-24H2,1-2H3,(H,41,48)(H,42,47).
What are the key properties of N-[(4-acetamidophenyl)methyl]-2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
N-[(4-acetamidophenyl)methyl]-2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide has a molecular weight of 699.23 g/mol, XLogP of 6.72, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)methyl]-2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 168678380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).