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

C36H35F3N4O2 — CID 140571435

IUPAC(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-4-oxo-N-(pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide
SMILESO=C(NCc1cccnc1)C(=Cc1ccc(C(F)(F)F)cc1)[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C36H35F3N4O2/c37-36(38,39)31-15-13-28(14-16-31)22-32(34(44)41-25-30-12-7-17-40-24-30)33(23-27-8-3-1-4-9-27)35(45)43-20-18-42(19-21-43)26-29-10-5-2-6-11-29/h1-17,22,24,33H,18-21,23,25-26H2,(H,41,44)/t33-/m0/s1
InChIKeyBOMNACPZRPIQOS-XIFFEERXSA-N
MW612.70 g/mol
LogP6.00
Rot. Bonds10

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

(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-4-oxo-N-(pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide (PubChem CID 140571435) has the molecular formula C36H35F3N4O2 and a molecular weight of 612.70 g/mol. Its IUPAC name is (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-4-oxo-N-(pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide.

Molecular Properties

Compound Name(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-4-oxo-N-(pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide
PubChem CID140571435
Molecular FormulaC36H35F3N4O2
Molecular Weight612.70 g/mol
Exact Mass612.27
IUPAC Name(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-4-oxo-N-(pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide
SMILESO=C(NCc1cccnc1)C(=Cc1ccc(C(F)(F)F)cc1)[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C36H35F3N4O2/c37-36(38,39)31-15-13-28(14-16-31)22-32(34(44)41-25-30-12-7-17-40-24-30)33(23-27-8-3-1-4-9-27)35(45)43-20-18-42(19-21-43)26-29-10-5-2-6-11-29/h1-17,22,24,33H,18-21,23,25-26H2,(H,41,44)/t33-/m0/s1
InChIKeyBOMNACPZRPIQOS-XIFFEERXSA-N
XLogP6.00
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-benzylpiperazin-1-yl)-4-oxo-N-(pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide?
The IUPAC name of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-4-oxo-N-(pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide (CID 140571435) is (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-4-oxo-N-(pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide.
What is the SMILES notation for (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-4-oxo-N-(pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide?
The canonical SMILES for (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-4-oxo-N-(pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide is O=C(NCc1cccnc1)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)-4-oxo-N-(pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide?
The InChIKey is BOMNACPZRPIQOS-XIFFEERXSA-N. The full InChI is InChI=1S/C36H35F3N4O2/c37-36(38,39)31-15-13-28(14-16-31)22-32(34(44)41-25-30-12-7-17-40-24-30)33(23-27-8-3-1-4-9-27)35(45)43-20-18-42(19-21-43)26-29-10-5-2-6-11-29/h1-17,22,24,33H,18-21,23,25-26H2,(H,41,44)/t33-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-4-oxo-N-(pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide?
(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-4-oxo-N-(pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide has a molecular weight of 612.70 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-4-oxo-N-(pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide is sourced from PubChem (CID 140571435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).