N-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C44H43F3N4O2 — CID 67005316

IUPACN-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc(CN2CCN(C(=O)[C@H](Cc3ccccc3)N(Cc3ccc(-c4ccccn4)cc3)C(=O)C=Cc3ccc(C(F)(F)F)cc3)CC2)cc1C
InChIInChI=1S/C44H43F3N4O2/c1-32-11-12-37(28-33(32)2)30-49-24-26-50(27-25-49)43(53)41(29-35-8-4-3-5-9-35)51(31-36-13-18-38(19-14-36)40-10-6-7-23-48-40)42(52)22-17-34-15-20-39(21-16-34)44(45,46)47/h3-23,28,41H,24-27,29-31H2,1-2H3/t41-/m0/s1
InChIKeyBQPJFLSKYOFIII-RWYGWLOXSA-N
MW716.85 g/mol
LogP8.38
Rot. Bonds11

About N-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67005316) has the molecular formula C44H43F3N4O2 and a molecular weight of 716.85 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID67005316
Molecular FormulaC44H43F3N4O2
Molecular Weight716.85 g/mol
Exact Mass716.33
IUPAC NameN-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc(CN2CCN(C(=O)[C@H](Cc3ccccc3)N(Cc3ccc(-c4ccccn4)cc3)C(=O)C=Cc3ccc(C(F)(F)F)cc3)CC2)cc1C
InChIInChI=1S/C44H43F3N4O2/c1-32-11-12-37(28-33(32)2)30-49-24-26-50(27-25-49)43(53)41(29-35-8-4-3-5-9-35)51(31-36-13-18-38(19-14-36)40-10-6-7-23-48-40)42(52)22-17-34-15-20-39(21-16-34)44(45,46)47/h3-23,28,41H,24-27,29-31H2,1-2H3/t41-/m0/s1
InChIKeyBQPJFLSKYOFIII-RWYGWLOXSA-N
XLogP8.38
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.85
LogP ≤ 58.38
H-Bond Donors ≤ 50
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 N-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 67005316) is N-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1ccc(CN2CCN(C(=O)[C@H](Cc3ccccc3)N(Cc3ccc(-c4ccccn4)cc3)C(=O)C=Cc3ccc(C(F)(F)F)cc3)CC2)cc1C.
What is the InChIKey of N-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is BQPJFLSKYOFIII-RWYGWLOXSA-N. The full InChI is InChI=1S/C44H43F3N4O2/c1-32-11-12-37(28-33(32)2)30-49-24-26-50(27-25-49)43(53)41(29-35-8-4-3-5-9-35)51(31-36-13-18-38(19-14-36)40-10-6-7-23-48-40)42(52)22-17-34-15-20-39(21-16-34)44(45,46)47/h3-23,28,41H,24-27,29-31H2,1-2H3/t41-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 716.85 g/mol, XLogP of 8.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67005316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).