(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide

C39H42F3N5O3 — CID 140571479

IUPAC(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide
SMILESCOCCNc1ccc(CNC(=O)C(=Cc2ccc(C(F)(F)F)cc2)[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cn1
InChIInChI=1S/C39H42F3N5O3/c1-50-23-18-43-36-17-14-32(26-44-36)27-45-37(48)34(24-30-12-15-33(16-13-30)39(40,41)42)35(25-29-8-4-2-5-9-29)38(49)47-21-19-46(20-22-47)28-31-10-6-3-7-11-31/h2-17,24,26,35H,18-23,25,27-28H2,1H3,(H,43,44)(H,45,48)/t35-/m0/s1
InChIKeyZPGHNAMIJWUDDE-DHUJRADRSA-N
MW685.79 g/mol
LogP6.06
Rot. Bonds14

About (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide

(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide (PubChem CID 140571479) has the molecular formula C39H42F3N5O3 and a molecular weight of 685.79 g/mol. Its IUPAC name is (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide.

Molecular Properties

Compound Name(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide
PubChem CID140571479
Molecular FormulaC39H42F3N5O3
Molecular Weight685.79 g/mol
Exact Mass685.32
IUPAC Name(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide
SMILESCOCCNc1ccc(CNC(=O)C(=Cc2ccc(C(F)(F)F)cc2)[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cn1
InChIInChI=1S/C39H42F3N5O3/c1-50-23-18-43-36-17-14-32(26-44-36)27-45-37(48)34(24-30-12-15-33(16-13-30)39(40,41)42)35(25-29-8-4-2-5-9-29)38(49)47-21-19-46(20-22-47)28-31-10-6-3-7-11-31/h2-17,24,26,35H,18-23,25,27-28H2,1H3,(H,43,44)(H,45,48)/t35-/m0/s1
InChIKeyZPGHNAMIJWUDDE-DHUJRADRSA-N
XLogP6.06
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.79
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide?
The IUPAC name of (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) is (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide.
What is the SMILES notation for (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide?
The canonical SMILES for (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide is COCCNc1ccc(CNC(=O)C(=Cc2ccc(C(F)(F)F)cc2)[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cn1.
What is the InChIKey of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide?
The InChIKey is ZPGHNAMIJWUDDE-DHUJRADRSA-N. The full InChI is InChI=1S/C39H42F3N5O3/c1-50-23-18-43-36-17-14-32(26-44-36)27-45-37(48)34(24-30-12-15-33(16-13-30)39(40,41)42)35(25-29-8-4-2-5-9-29)38(49)47-21-19-46(20-22-47)28-31-10-6-3-7-11-31/h2-17,24,26,35H,18-23,25,27-28H2,1H3,(H,43,44)(H,45,48)/t35-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide?
(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide has a molecular weight of 685.79 g/mol, XLogP of 6.06, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide is sourced from PubChem (CID 140571479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).