N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide

C40H43FN4O4 — CID 10168612

IUPACN-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCOc1ccc(C(CCN2CCC(C(=O)c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CN(C)C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C40H43FN4O4/c1-43(40(47)30-9-5-4-6-10-30)27-32(31-15-18-36(48-2)37(25-31)49-3)21-24-44-22-19-29(20-23-44)38(46)39-42-34-11-7-8-12-35(34)45(39)26-28-13-16-33(41)17-14-28/h4-18,25,29,32H,19-24,26-27H2,1-3H3
InChIKeyRLZNOPLMUSLUKL-UHFFFAOYSA-N
MW662.81 g/mol
LogP7.08
Rot. Bonds13

About N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide

N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 10168612) has the molecular formula C40H43FN4O4 and a molecular weight of 662.81 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID10168612
Molecular FormulaC40H43FN4O4
Molecular Weight662.81 g/mol
Exact Mass662.33
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCOc1ccc(C(CCN2CCC(C(=O)c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CN(C)C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C40H43FN4O4/c1-43(40(47)30-9-5-4-6-10-30)27-32(31-15-18-36(48-2)37(25-31)49-3)21-24-44-22-19-29(20-23-44)38(46)39-42-34-11-7-8-12-35(34)45(39)26-28-13-16-33(41)17-14-28/h4-18,25,29,32H,19-24,26-27H2,1-3H3
InChIKeyRLZNOPLMUSLUKL-UHFFFAOYSA-N
XLogP7.08
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.81
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide (CID 10168612) is N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide is COc1ccc(C(CCN2CCC(C(=O)c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CN(C)C(=O)c2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is RLZNOPLMUSLUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43FN4O4/c1-43(40(47)30-9-5-4-6-10-30)27-32(31-15-18-36(48-2)37(25-31)49-3)21-24-44-22-19-29(20-23-44)38(46)39-42-34-11-7-8-12-35(34)45(39)26-28-13-16-33(41)17-14-28/h4-18,25,29,32H,19-24,26-27H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 662.81 g/mol, XLogP of 7.08, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 10168612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).