5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide

C34H39FN4O3 — CID 14013267

IUPAC5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide
SMILESCCCC(=O)c1ccc(OC)c(C(=O)NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C34H39FN4O3/c1-3-6-31(40)26-11-14-32(42-2)28(22-26)34(41)36-17-20-38-18-15-24(16-19-38)21-33-37-29-7-4-5-8-30(29)39(33)23-25-9-12-27(35)13-10-25/h4-5,7-14,22,24H,3,6,15-21,23H2,1-2H3,(H,36,41)
InChIKeyGOZUTJVSKULLNF-UHFFFAOYSA-N
MW570.71 g/mol
LogP5.90
Rot. Bonds12

About 5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide

5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide (PubChem CID 14013267) has the molecular formula C34H39FN4O3 and a molecular weight of 570.71 g/mol. Its IUPAC name is 5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide
PubChem CID14013267
Molecular FormulaC34H39FN4O3
Molecular Weight570.71 g/mol
Exact Mass570.30
IUPAC Name5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide
SMILESCCCC(=O)c1ccc(OC)c(C(=O)NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C34H39FN4O3/c1-3-6-31(40)26-11-14-32(42-2)28(22-26)34(41)36-17-20-38-18-15-24(16-19-38)21-33-37-29-7-4-5-8-30(29)39(33)23-25-9-12-27(35)13-10-25/h4-5,7-14,22,24H,3,6,15-21,23H2,1-2H3,(H,36,41)
InChIKeyGOZUTJVSKULLNF-UHFFFAOYSA-N
XLogP5.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide?
The IUPAC name of 5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide (CID 14013267) is 5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide.
What is the SMILES notation for 5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide?
The canonical SMILES for 5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide is CCCC(=O)c1ccc(OC)c(C(=O)NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide?
The InChIKey is GOZUTJVSKULLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O3/c1-3-6-31(40)26-11-14-32(42-2)28(22-26)34(41)36-17-20-38-18-15-24(16-19-38)21-33-37-29-7-4-5-8-30(29)39(33)23-25-9-12-27(35)13-10-25/h4-5,7-14,22,24H,3,6,15-21,23H2,1-2H3,(H,36,41).
What are the key properties of 5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide?
5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide has a molecular weight of 570.71 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butanoyl-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 14013267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).