N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C41H45F3N4O2 — CID 91284460

IUPACN-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCCCc1ccc(CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccn2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C41H45F3N4O2/c1-2-3-5-10-32-14-16-35(17-15-32)31-48(39(49)23-20-33-18-21-36(22-19-33)41(42,43)44)38(29-37-13-8-9-24-45-37)40(50)47-27-25-46(26-28-47)30-34-11-6-4-7-12-34/h4,6-9,11-24,38H,2-3,5,10,25-31H2,1H3/t38-/m0/s1
InChIKeyUHRGVXJUDDRVIL-LHEWISCISA-N
MW682.83 g/mol
LogP7.83
Rot. Bonds14

About N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 91284460) has the molecular formula C41H45F3N4O2 and a molecular weight of 682.83 g/mol. Its IUPAC name is N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID91284460
Molecular FormulaC41H45F3N4O2
Molecular Weight682.83 g/mol
Exact Mass682.35
IUPAC NameN-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCCCc1ccc(CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccn2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C41H45F3N4O2/c1-2-3-5-10-32-14-16-35(17-15-32)31-48(39(49)23-20-33-18-21-36(22-19-33)41(42,43)44)38(29-37-13-8-9-24-45-37)40(50)47-27-25-46(26-28-47)30-34-11-6-4-7-12-34/h4,6-9,11-24,38H,2-3,5,10,25-31H2,1H3/t38-/m0/s1
InChIKeyUHRGVXJUDDRVIL-LHEWISCISA-N
XLogP7.83
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.83
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59808294
N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 90779079
(E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59808289
N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 91458421
(E)-N-[(2S)-1-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59808261
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59808313
(E)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59808315
N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 72567381
N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 90744486
N-benzyl-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 91142852
(E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene
CID 143444414
N-[(2S)-1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 67005453

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 91284460) is N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCCCCc1ccc(CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccn2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is UHRGVXJUDDRVIL-LHEWISCISA-N. The full InChI is InChI=1S/C41H45F3N4O2/c1-2-3-5-10-32-14-16-35(17-15-32)31-48(39(49)23-20-33-18-21-36(22-19-33)41(42,43)44)38(29-37-13-8-9-24-45-37)40(50)47-27-25-46(26-28-47)30-34-11-6-4-7-12-34/h4,6-9,11-24,38H,2-3,5,10,25-31H2,1H3/t38-/m0/s1.
What are the key properties of N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 682.83 g/mol, XLogP of 7.83, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 91284460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).