(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

C43H46F3N7O4 — CID 46209234

IUPAC(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
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)[C@@H](Cc3ccccc3)C(=O)N(C)CCOCc3ccc4c(c3)nnn4C)cc2)CC1
InChIInChI=1S/C43H46F3N7O4/c1-31(54)51-21-23-52(24-22-51)37-17-11-34(12-18-37)29-53(41(55)20-14-32-9-15-36(16-10-32)43(44,45)46)40(28-33-7-5-4-6-8-33)42(56)49(2)25-26-57-30-35-13-19-39-38(27-35)47-48-50(39)3/h4-20,27,40H,21-26,28-30H2,1-3H3/b20-14+/t40-/m0/s1
InChIKeyLSCLPMMDOPIFBP-ASNKRSCTSA-N
MW781.88 g/mol
LogP5.98
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-[(1-methylbenzotriazol-5-yl)methoxy]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-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-3-phenylpropanamide (PubChem CID 46209234) has the molecular formula C43H46F3N7O4 and a molecular weight of 781.88 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-[(1-methylbenzotriazol-5-yl)methoxy]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-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-3-phenylpropanamide
PubChem CID46209234
Molecular FormulaC43H46F3N7O4
Molecular Weight781.88 g/mol
Exact Mass781.36
IUPAC Name(2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]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)CCOCc3ccc4c(c3)nnn4C)cc2)CC1
InChIInChI=1S/C43H46F3N7O4/c1-31(54)51-21-23-52(24-22-51)37-17-11-34(12-18-37)29-53(41(55)20-14-32-9-15-36(16-10-32)43(44,45)46)40(28-33-7-5-4-6-8-33)42(56)49(2)25-26-57-30-35-13-19-39-38(27-35)47-48-50(39)3/h4-20,27,40H,21-26,28-30H2,1-3H3/b20-14+/t40-/m0/s1
InChIKeyLSCLPMMDOPIFBP-ASNKRSCTSA-N
XLogP5.98
TPSA104.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.88
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-methyl-N-[2-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-2-[(4-morpholin-4-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide
CID 67384605
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]-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-[methyl(pyrimidin-5-ylmethyl)amino]ethyl]-3-phenylpropanamide
CID 67368900
(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
2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide
CID 67370352
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
(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
(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

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-[(1-methylbenzotriazol-5-yl)methoxy]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-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-3-phenylpropanamide (CID 46209234) is (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.
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-[(1-methylbenzotriazol-5-yl)methoxy]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-[(1-methylbenzotriazol-5-yl)methoxy]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)CCOCc3ccc4c(c3)nnn4C)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-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-3-phenylpropanamide?
The InChIKey is LSCLPMMDOPIFBP-ASNKRSCTSA-N. The full InChI is InChI=1S/C43H46F3N7O4/c1-31(54)51-21-23-52(24-22-51)37-17-11-34(12-18-37)29-53(41(55)20-14-32-9-15-36(16-10-32)43(44,45)46)40(28-33-7-5-4-6-8-33)42(56)49(2)25-26-57-30-35-13-19-39-38(27-35)47-48-50(39)3/h4-20,27,40H,21-26,28-30H2,1-3H3/b20-14+/t40-/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-[(1-methylbenzotriazol-5-yl)methoxy]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-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-3-phenylpropanamide has a molecular weight of 781.88 g/mol, XLogP of 5.98, 14 rotatable bonds, 0 hydrogen bond donors, and 8 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-[(1-methylbenzotriazol-5-yl)methoxy]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 46209234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).