(3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide

C27H35FN4O — CID 124810168

IUPAC(3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide
SMILESCCCCN(CCC)C(=O)[C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C27H35FN4O/c1-3-5-18-31(16-4-2)27(33)21-9-8-17-30(19-21)20-26-29-24-10-6-7-11-25(24)32(26)23-14-12-22(28)13-15-23/h6-7,10-15,21H,3-5,8-9,16-20H2,1-2H3/t21-/m0/s1
InChIKeyZHVGPBAWUURWIY-NRFANRHFSA-N
MW450.60 g/mol
LogP5.42
Rot. Bonds9

About (3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide

(3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide (PubChem CID 124810168) has the molecular formula C27H35FN4O and a molecular weight of 450.60 g/mol. Its IUPAC name is (3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide
PubChem CID124810168
Molecular FormulaC27H35FN4O
Molecular Weight450.60 g/mol
Exact Mass450.28
IUPAC Name(3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide
SMILESCCCCN(CCC)C(=O)[C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(F)cc2)C1
InChIInChI=1S/C27H35FN4O/c1-3-5-18-31(16-4-2)27(33)21-9-8-17-30(19-21)20-26-29-24-10-6-7-11-25(24)32(26)23-14-12-22(28)13-15-23/h6-7,10-15,21H,3-5,8-9,16-20H2,1-2H3/t21-/m0/s1
InChIKeyZHVGPBAWUURWIY-NRFANRHFSA-N
XLogP5.42
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N,N-dipropylpiperidine-3-carboxamide
CID 124808449
(3R)-N-ethyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide
CID 124824164
N,N-dibutyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-4-carboxamide
CID 124823903
(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-3-carboxamide
CID 124823906
N-butyl-N-ethyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-4-carboxamide
CID 124825915
(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N,N-dibutylpiperidine-3-carboxamide
CID 124825872
(3S)-N,N-dicyclohexyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124916392
(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]-N,N-dipropylpiperidine-3-carboxamide
CID 124814723
(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N,N-dipropylpiperidine-3-carboxamide
CID 124807103
(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 124786185
1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-ethylpiperidine-4-carboxamide
CID 124824843
1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propan-2-yl-N-propylpiperidine-4-carboxamide
CID 124805655

Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide (CID 124810168) is (3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide is CCCCN(CCC)C(=O)[C@H]1CCCN(Cc2nc3ccccc3n2-c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide?
The InChIKey is ZHVGPBAWUURWIY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H35FN4O/c1-3-5-18-31(16-4-2)27(33)21-9-8-17-30(19-21)20-26-29-24-10-6-7-11-25(24)32(26)23-14-12-22(28)13-15-23/h6-7,10-15,21H,3-5,8-9,16-20H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide?
(3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide has a molecular weight of 450.60 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-propylpiperidine-3-carboxamide is sourced from PubChem (CID 124810168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).