(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

C41H46F3N7O3 — CID 67368900

IUPAC(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
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)[C@@H](Cc3ccccc3)C(=O)N(C)CCN(C)Cc3cncnc3)cc2)CC1
InChIInChI=1S/C41H46F3N7O3/c1-31(52)49-21-23-50(24-22-49)37-16-11-34(12-17-37)29-51(39(53)18-13-32-9-14-36(15-10-32)41(42,43)44)38(25-33-7-5-4-6-8-33)40(54)48(3)20-19-47(2)28-35-26-45-30-46-27-35/h4-18,26-27,30,38H,19-25,28-29H2,1-3H3/b18-13+/t38-/m0/s1
InChIKeyUEQDCOMSTHLFHZ-PPJRXXEVSA-N
MW741.86 g/mol
LogP5.41
Rot. Bonds14

About (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

(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 (PubChem CID 67368900) has the molecular formula C41H46F3N7O3 and a molecular weight of 741.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67368900
Molecular FormulaC41H46F3N7O3
Molecular Weight741.86 g/mol
Exact Mass741.36
IUPAC Name(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
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)[C@@H](Cc3ccccc3)C(=O)N(C)CCN(C)Cc3cncnc3)cc2)CC1
InChIInChI=1S/C41H46F3N7O3/c1-31(52)49-21-23-50(24-22-49)37-16-11-34(12-17-37)29-51(39(53)18-13-32-9-14-36(15-10-32)41(42,43)44)38(25-33-7-5-4-6-8-33)40(54)48(3)20-19-47(2)28-35-26-45-30-46-27-35/h4-18,26-27,30,38H,19-25,28-29H2,1-3H3/b18-13+/t38-/m0/s1
InChIKeyUEQDCOMSTHLFHZ-PPJRXXEVSA-N
XLogP5.41
TPSA93.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.86
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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
(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
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)-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-[(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-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl(pyrimidin-5-ylmethyl)amino]ethyl]-3-phenylpropanamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCN(c2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)[C@@H](Cc3ccccc3)C(=O)N(C)CCN(C)Cc3cncnc3)cc2)CC1.
What is the InChIKey of (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?
The InChIKey is UEQDCOMSTHLFHZ-PPJRXXEVSA-N. The full InChI is InChI=1S/C41H46F3N7O3/c1-31(52)49-21-23-50(24-22-49)37-16-11-34(12-17-37)29-51(39(53)18-13-32-9-14-36(15-10-32)41(42,43)44)38(25-33-7-5-4-6-8-33)40(54)48(3)20-19-47(2)28-35-26-45-30-46-27-35/h4-18,26-27,30,38H,19-25,28-29H2,1-3H3/b18-13+/t38-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 741.86 g/mol, XLogP of 5.41, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67368900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).