(E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C83H74ClF6N9O4 — CID 147301999

IUPAC(E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccc(Cl)cc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cccc(-c3cccc(C[C@@H](C(=O)N4CCN(Cc5ccccc5)CC4)N(Cc4ccc(-c5ccccn5)cc4)C(=O)/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)CC1
InChIInChI=1S/C83H74ClF6N9O4/c84-71-38-26-61(27-39-71)53-76(98(57-63-18-30-66(31-19-63)73-15-4-6-42-91-73)78(100)40-28-59-22-34-69(35-23-59)82(85,86)87)80(102)96-50-46-95(47-51-96)56-65-12-8-13-68(52-65)75-17-9-14-72(93-75)54-77(81(103)97-48-44-94(45-49-97)55-62-10-2-1-3-11-62)99(58-64-20-32-67(33-21-64)74-16-5-7-43-92-74)79(101)41-29-60-24-36-70(37-25-60)83(88,89)90/h1-43,52,76-77H,44-51,53-58H2/b40-28+,41-29+/t76-,77-/m0/s1
InChIKeyCWGSVMOUEHPMQJ-RLKSCBKBSA-N
MW1411.00 g/mol
LogP15.56
Rot. Bonds23

About (E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 147301999) has the molecular formula C83H74ClF6N9O4 and a molecular weight of 1411.00 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID147301999
Molecular FormulaC83H74ClF6N9O4
Molecular Weight1411.00 g/mol
Exact Mass1409.55
IUPAC Name(E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccc(Cl)cc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cccc(-c3cccc(C[C@@H](C(=O)N4CCN(Cc5ccccc5)CC4)N(Cc4ccc(-c5ccccn5)cc4)C(=O)/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)CC1
InChIInChI=1S/C83H74ClF6N9O4/c84-71-38-26-61(27-39-71)53-76(98(57-63-18-30-66(31-19-63)73-15-4-6-42-91-73)78(100)40-28-59-22-34-69(35-23-59)82(85,86)87)80(102)96-50-46-95(47-51-96)56-65-12-8-13-68(52-65)75-17-9-14-72(93-75)54-77(81(103)97-48-44-94(45-49-97)55-62-10-2-1-3-11-62)99(58-64-20-32-67(33-21-64)74-16-5-7-43-92-74)79(101)41-29-60-24-36-70(37-25-60)83(88,89)90/h1-43,52,76-77H,44-51,53-58H2/b40-28+,41-29+/t76-,77-/m0/s1
InChIKeyCWGSVMOUEHPMQJ-RLKSCBKBSA-N
XLogP15.56
TPSA126.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001411.00
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 147301999) is (E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ccc(Cl)cc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cccc(-c3cccc(C[C@@H](C(=O)N4CCN(Cc5ccccc5)CC4)N(Cc4ccc(-c5ccccn5)cc4)C(=O)/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)CC1.
What is the InChIKey of (E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is CWGSVMOUEHPMQJ-RLKSCBKBSA-N. The full InChI is InChI=1S/C83H74ClF6N9O4/c84-71-38-26-61(27-39-71)53-76(98(57-63-18-30-66(31-19-63)73-15-4-6-42-91-73)78(100)40-28-59-22-34-69(35-23-59)82(85,86)87)80(102)96-50-46-95(47-51-96)56-65-12-8-13-68(52-65)75-17-9-14-72(93-75)54-77(81(103)97-48-44-94(45-49-97)55-62-10-2-1-3-11-62)99(58-64-20-32-67(33-21-64)74-16-5-7-43-92-74)79(101)41-29-60-24-36-70(37-25-60)83(88,89)90/h1-43,52,76-77H,44-51,53-58H2/b40-28+,41-29+/t76-,77-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 1411.00 g/mol, XLogP of 15.56, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 147301999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).