N-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide

C30H33FN4O2 — CID 46069411

IUPACN-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CC(C(=O)N2CCN(c3ccccc3F)CC2)CC(c2ccccc2)C1
InChIInChI=1S/C30H33FN4O2/c31-27-13-7-8-14-28(27)33-15-17-34(18-16-33)29(36)26-19-25(24-11-5-2-6-12-24)21-35(22-26)30(37)32-20-23-9-3-1-4-10-23/h1-14,25-26H,15-22H2,(H,32,37)
InChIKeyPOGXDDNCRFULNQ-UHFFFAOYSA-N
MW500.62 g/mol
LogP4.49
Rot. Bonds5

About N-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide

N-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide (PubChem CID 46069411) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is N-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide
PubChem CID46069411
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC NameN-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CC(C(=O)N2CCN(c3ccccc3F)CC2)CC(c2ccccc2)C1
InChIInChI=1S/C30H33FN4O2/c31-27-13-7-8-14-28(27)33-15-17-34(18-16-33)29(36)26-19-25(24-11-5-2-6-12-24)21-35(22-26)30(37)32-20-23-9-3-1-4-10-23/h1-14,25-26H,15-22H2,(H,32,37)
InChIKeyPOGXDDNCRFULNQ-UHFFFAOYSA-N
XLogP4.49
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide
CID 46069404
4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 27517573
(3S,5R)-N-benzyl-1-(2-fluorobenzoyl)-5-phenylpiperidine-3-carboxamide
CID 92994800
4-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108898587
(3S,5S)-N-benzyl-1-(cyclopropanecarbonyl)-5-phenylpiperidine-3-carboxamide
CID 92994782
(3R,5R)-N-benzyl-1-(cyclopropanecarbonyl)-5-phenylpiperidine-3-carboxamide
CID 92994779
N-benzyl-4-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113106624
N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108898979
N-[(4-fluorophenyl)methyl]-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide
CID 109136049
4-(2-fluorophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxamide
CID 134006291
N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 113106639
[3-(4-benzylpiperazine-1-carbonyl)-5-phenylpiperidin-1-yl]-cyclopropylmethanone
CID 42865330

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide?
The IUPAC name of N-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide (CID 46069411) is N-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide.
What is the SMILES notation for N-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide?
The canonical SMILES for N-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide is O=C(NCc1ccccc1)N1CC(C(=O)N2CCN(c3ccccc3F)CC2)CC(c2ccccc2)C1.
What is the InChIKey of N-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide?
The InChIKey is POGXDDNCRFULNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2/c31-27-13-7-8-14-28(27)33-15-17-34(18-16-33)29(36)26-19-25(24-11-5-2-6-12-24)21-35(22-26)30(37)32-20-23-9-3-1-4-10-23/h1-14,25-26H,15-22H2,(H,32,37).
What are the key properties of N-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide?
N-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 46069411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).