1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide

C33H34F3N3O2 — CID 171681474

IUPAC1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)/C=C/c3cc(F)c(F)c(F)c3)CC2)cc1)C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C33H34F3N3O2/c34-29-19-24(20-30(35)32(29)36)8-13-31(40)39-17-14-26(15-18-39)25-9-11-28(12-10-25)37-33(41)27-7-4-16-38(22-27)21-23-5-2-1-3-6-23/h1-3,5-6,8-13,19-20,26-27H,4,7,14-18,21-22H2,(H,37,41)/b13-8+
InChIKeyCCSXZEMRSROQPD-MDWZMJQESA-N
MW561.65 g/mol
LogP6.37
Rot. Bonds7

About 1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide

1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide (PubChem CID 171681474) has the molecular formula C33H34F3N3O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide
PubChem CID171681474
Molecular FormulaC33H34F3N3O2
Molecular Weight561.65 g/mol
Exact Mass561.26
IUPAC Name1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)/C=C/c3cc(F)c(F)c(F)c3)CC2)cc1)C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C33H34F3N3O2/c34-29-19-24(20-30(35)32(29)36)8-13-31(40)39-17-14-26(15-18-39)25-9-11-28(12-10-25)37-33(41)27-7-4-16-38(22-27)21-23-5-2-1-3-6-23/h1-3,5-6,8-13,19-20,26-27H,4,7,14-18,21-22H2,(H,37,41)/b13-8+
InChIKeyCCSXZEMRSROQPD-MDWZMJQESA-N
XLogP6.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 171683187
1-benzyl-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43925060
1-benzyl-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 43919796
1-benzyl-N-[3-(phenylcarbamoylamino)phenyl]piperidine-3-carboxamide
CID 47074842
(3S)-1-benzyl-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 93490714
(3S)-1-benzyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 93490442
(3R)-N-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93490550
1-benzyl-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
CID 43922210
(3S)-1-benzyl-N-(3-chlorophenyl)piperidine-3-carboxamide
CID 93490524
(3R)-1-benzyl-N-(3-chlorophenyl)piperidine-3-carboxamide
CID 93490525
N-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43923085
N-(3,5-dimethylphenyl)-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43919218

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide (CID 171681474) is 1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide is O=C(Nc1ccc(C2CCN(C(=O)/C=C/c3cc(F)c(F)c(F)c3)CC2)cc1)C1CCCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide?
The InChIKey is CCSXZEMRSROQPD-MDWZMJQESA-N. The full InChI is InChI=1S/C33H34F3N3O2/c34-29-19-24(20-30(35)32(29)36)8-13-31(40)39-17-14-26(15-18-39)25-9-11-28(12-10-25)37-33(41)27-7-4-16-38(22-27)21-23-5-2-1-3-6-23/h1-3,5-6,8-13,19-20,26-27H,4,7,14-18,21-22H2,(H,37,41)/b13-8+.
What are the key properties of 1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide?
1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 171681474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).