(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

C40H37F3N4O2S — CID 140571489

IUPAC(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
SMILESO=C(NCc1ccc(-c2ccccn2)cc1)C(=Cc1ccc(C(F)(F)F)cc1)[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C40H37F3N4O2S/c41-40(42,43)33-17-13-30(14-18-33)25-35(38(48)45-27-31-11-15-32(16-12-31)37-10-4-5-19-44-37)36(26-29-7-2-1-3-8-29)39(49)47-22-20-46(21-23-47)28-34-9-6-24-50-34/h1-19,24-25,36H,20-23,26-28H2,(H,45,48)/t36-/m0/s1
InChIKeyNOVQMTBJOXLVRY-BHVANESWSA-N
MW694.82 g/mol
LogP7.73
Rot. Bonds11

About (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

(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 (PubChem CID 140571489) has the molecular formula C40H37F3N4O2S and a molecular weight of 694.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140571489
Molecular FormulaC40H37F3N4O2S
Molecular Weight694.82 g/mol
Exact Mass694.26
IUPAC Name(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
SMILESO=C(NCc1ccc(-c2ccccn2)cc1)C(=Cc1ccc(C(F)(F)F)cc1)[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C40H37F3N4O2S/c41-40(42,43)33-17-13-30(14-18-33)25-35(38(48)45-27-31-11-15-32(16-12-31)37-10-4-5-19-44-37)36(26-29-7-2-1-3-8-29)39(49)47-22-20-46(21-23-47)28-34-9-6-24-50-34/h1-19,24-25,36H,20-23,26-28H2,(H,45,48)/t36-/m0/s1
InChIKeyNOVQMTBJOXLVRY-BHVANESWSA-N
XLogP7.73
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.82
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1ccc(-c2ccccn2)cc1)C(=Cc1ccc(C(F)(F)F)cc1)[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of (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?
The InChIKey is NOVQMTBJOXLVRY-BHVANESWSA-N. The full InChI is InChI=1S/C40H37F3N4O2S/c41-40(42,43)33-17-13-30(14-18-33)25-35(38(48)45-27-31-11-15-32(16-12-31)37-10-4-5-19-44-37)36(26-29-7-2-1-3-8-29)39(49)47-22-20-46(21-23-47)28-34-9-6-24-50-34/h1-19,24-25,36H,20-23,26-28H2,(H,45,48)/t36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 694.82 g/mol, XLogP of 7.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140571489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).