(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide

C37H35ClF3N3O2 — CID 140571408

IUPAC(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=Cc1ccc(C(F)(F)F)cc1)[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C37H35ClF3N3O2/c38-32-17-13-29(14-18-32)25-42-35(45)33(23-28-11-15-31(16-12-28)37(39,40)41)34(24-27-7-3-1-4-8-27)36(46)44-21-19-43(20-22-44)26-30-9-5-2-6-10-30/h1-18,23,34H,19-22,24-26H2,(H,42,45)/t34-/m0/s1
InChIKeyPQMKHQDFOBXHJP-UMSFTDKQSA-N
MW646.15 g/mol
LogP7.26
Rot. Bonds10

About (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide

(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide (PubChem CID 140571408) has the molecular formula C37H35ClF3N3O2 and a molecular weight of 646.15 g/mol. Its IUPAC name is (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide.

Molecular Properties

Compound Name(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide
PubChem CID140571408
Molecular FormulaC37H35ClF3N3O2
Molecular Weight646.15 g/mol
Exact Mass645.24
IUPAC Name(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=Cc1ccc(C(F)(F)F)cc1)[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C37H35ClF3N3O2/c38-32-17-13-29(14-18-32)25-42-35(45)33(23-28-11-15-31(16-12-28)37(39,40)41)34(24-27-7-3-1-4-8-27)36(46)44-21-19-43(20-22-44)26-30-9-5-2-6-10-30/h1-18,23,34H,19-22,24-26H2,(H,42,45)/t34-/m0/s1
InChIKeyPQMKHQDFOBXHJP-UMSFTDKQSA-N
XLogP7.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.15
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-4-oxo-N-(pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide
CID 140571435
(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide
CID 140571409
(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide
CID 140571479
(3S)-3-benzyl-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide
CID 140571489
(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide
CID 140571462
1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea
CID 42572867
N-benzyl-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 91142852
N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 67005699
(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 66549168
N-benzyl-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 30457276
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
(3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 52934029

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide?
The IUPAC name of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide (CID 140571408) is (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide.
What is the SMILES notation for (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide?
The canonical SMILES for (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide is O=C(NCc1ccc(Cl)cc1)C(=Cc1ccc(C(F)(F)F)cc1)[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide?
The InChIKey is PQMKHQDFOBXHJP-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H35ClF3N3O2/c38-32-17-13-29(14-18-32)25-42-35(45)33(23-28-11-15-31(16-12-28)37(39,40)41)34(24-27-7-3-1-4-8-27)36(46)44-21-19-43(20-22-44)26-30-9-5-2-6-10-30/h1-18,23,34H,19-22,24-26H2,(H,42,45)/t34-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide?
(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide has a molecular weight of 646.15 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide is sourced from PubChem (CID 140571408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).