(2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide

C44H47F3N6O3 — CID 67367768

IUPAC(2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)[C@@H](Cc3ccccc3)C(=O)N(C)CCN(C)Cc3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C44H47F3N6O3/c1-33(54)51-24-26-52(27-25-51)40-19-14-36(15-20-40)32-53(42(55)21-16-34-12-17-39(18-13-34)44(45,46)47)41(29-35-8-5-4-6-9-35)43(56)50(3)23-22-49(2)31-38-11-7-10-37(28-38)30-48/h4-21,28,41H,22-27,29,31-32H2,1-3H3/t41-/m0/s1
InChIKeyVVNRNXBAPKIPHS-RWYGWLOXSA-N
MW764.89 g/mol
LogP6.49
Rot. Bonds14

About (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide

(2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide (PubChem CID 67367768) has the molecular formula C44H47F3N6O3 and a molecular weight of 764.89 g/mol. Its IUPAC name is (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide
PubChem CID67367768
Molecular FormulaC44H47F3N6O3
Molecular Weight764.89 g/mol
Exact Mass764.37
IUPAC Name(2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)[C@@H](Cc3ccccc3)C(=O)N(C)CCN(C)Cc3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C44H47F3N6O3/c1-33(54)51-24-26-52(27-25-51)40-19-14-36(15-20-40)32-53(42(55)21-16-34-12-17-39(18-13-34)44(45,46)47)41(29-35-8-5-4-6-9-35)43(56)50(3)23-22-49(2)31-38-11-7-10-37(28-38)30-48/h4-21,28,41H,22-27,29,31-32H2,1-3H3/t41-/m0/s1
InChIKeyVVNRNXBAPKIPHS-RWYGWLOXSA-N
XLogP6.49
TPSA91.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.89
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide
CID 67385422
(2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl(pyrimidin-5-ylmethyl)amino]ethyl]-3-phenylpropanamide
CID 67368900
2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-(methylamino)ethyl]-3-phenylpropanamide
CID 67385006
2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 67384914
2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide
CID 174637228
methyl 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
CID 67384535
tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate
CID 67385111
2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide
CID 67384721
(2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-3-phenylpropanamide
CID 46209234
(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 53303021
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 67324765
(E)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59808315

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide (CID 67367768) is (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide is CC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)[C@@H](Cc3ccccc3)C(=O)N(C)CCN(C)Cc3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide?
The InChIKey is VVNRNXBAPKIPHS-RWYGWLOXSA-N. The full InChI is InChI=1S/C44H47F3N6O3/c1-33(54)51-24-26-52(27-25-51)40-19-14-36(15-20-40)32-53(42(55)21-16-34-12-17-39(18-13-34)44(45,46)47)41(29-35-8-5-4-6-9-35)43(56)50(3)23-22-49(2)31-38-11-7-10-37(28-38)30-48/h4-21,28,41H,22-27,29,31-32H2,1-3H3/t41-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide?
(2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide has a molecular weight of 764.89 g/mol, XLogP of 6.49, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(3-cyanophenyl)methyl-methylamino]ethyl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 67367768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).