N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C42H46F3N3O3 — CID 90842308

IUPACN-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCCCc1ccc(CN(C(=O)C=Cc2cccc(C(F)(F)F)c2)[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C42H46F3N3O3/c1-3-4-6-11-32-18-20-35(21-19-32)31-48(40(49)23-22-34-14-9-15-36(28-34)42(43,44)45)39(29-33-12-7-5-8-13-33)41(50)47-26-24-46(25-27-47)37-16-10-17-38(30-37)51-2/h5,7-10,12-23,28,30,39H,3-4,6,11,24-27,29,31H2,1-2H3/t39-/m0/s1
InChIKeyCLTZBDDBCKTRNV-KDXMTYKHSA-N
MW697.84 g/mol
LogP8.45
Rot. Bonds14

About N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 90842308) has the molecular formula C42H46F3N3O3 and a molecular weight of 697.84 g/mol. Its IUPAC name is N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID90842308
Molecular FormulaC42H46F3N3O3
Molecular Weight697.84 g/mol
Exact Mass697.35
IUPAC NameN-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCCCc1ccc(CN(C(=O)C=Cc2cccc(C(F)(F)F)c2)[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C42H46F3N3O3/c1-3-4-6-11-32-18-20-35(21-19-32)31-48(40(49)23-22-34-14-9-15-36(28-34)42(43,44)45)39(29-33-12-7-5-8-13-33)41(50)47-26-24-46(25-27-47)37-16-10-17-38(30-37)51-2/h5,7-10,12-23,28,30,39H,3-4,6,11,24-27,29,31H2,1-2H3/t39-/m0/s1
InChIKeyCLTZBDDBCKTRNV-KDXMTYKHSA-N
XLogP8.45
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.84
LogP ≤ 58.45
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-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59808315
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3-methoxyphenyl)-N-[(4-pentylphenyl)methyl]prop-2-enamide;ethane
CID 143444461
(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-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 72567381
(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
(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
(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 53303021
(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
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
2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 67384914
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
methyl 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
CID 67384535

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 90842308) is N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CCCCCc1ccc(CN(C(=O)C=Cc2cccc(C(F)(F)F)c2)[C@@H](Cc2ccccc2)C(=O)N2CCN(c3cccc(OC)c3)CC2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is CLTZBDDBCKTRNV-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H46F3N3O3/c1-3-4-6-11-32-18-20-35(21-19-32)31-48(40(49)23-22-34-14-9-15-36(28-34)42(43,44)45)39(29-33-12-7-5-8-13-33)41(50)47-26-24-46(25-27-47)37-16-10-17-38(30-37)51-2/h5,7-10,12-23,28,30,39H,3-4,6,11,24-27,29,31H2,1-2H3/t39-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 697.84 g/mol, XLogP of 8.45, 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-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 90842308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).