(E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide

C35H42F3N7O2 — CID 178119699

IUPAC(E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide
SMILESCC1CC(c2cccc(N3Cc4c(cc(CN5CCC[C@H](NC(=O)/C=C/CN(C)C)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C35H42F3N7O2/c1-23-17-34(18-23,33-41-39-22-43(33)4)25-8-5-10-27(16-25)45-21-29-28(32(45)47)14-24(15-30(29)35(36,37)38)19-44-13-6-9-26(20-44)40-31(46)11-7-12-42(2)3/h5,7-8,10-11,14-16,22-23,26H,6,9,12-13,17-21H2,1-4H3,(H,40,46)/b11-7+/t23?,26-,34?/m0/s1
InChIKeyZZPWLLGJZLDOOG-UOEKEZDQSA-N
MW649.76 g/mol
LogP4.91
Rot. Bonds9

About (E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide (PubChem CID 178119699) has the molecular formula C35H42F3N7O2 and a molecular weight of 649.76 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide
PubChem CID178119699
Molecular FormulaC35H42F3N7O2
Molecular Weight649.76 g/mol
Exact Mass649.34
IUPAC Name(E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide
SMILESCC1CC(c2cccc(N3Cc4c(cc(CN5CCC[C@H](NC(=O)/C=C/CN(C)C)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C35H42F3N7O2/c1-23-17-34(18-23,33-41-39-22-43(33)4)25-8-5-10-27(16-25)45-21-29-28(32(45)47)14-24(15-30(29)35(36,37)38)19-44-13-6-9-26(20-44)40-31(46)11-7-12-42(2)3/h5,7-8,10-11,14-16,22-23,26H,6,9,12-13,17-21H2,1-4H3,(H,40,46)/b11-7+/t23?,26-,34?/m0/s1
InChIKeyZZPWLLGJZLDOOG-UOEKEZDQSA-N
XLogP4.91
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.76
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide (CID 178119699) is (E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide is CC1CC(c2cccc(N3Cc4c(cc(CN5CCC[C@H](NC(=O)/C=C/CN(C)C)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide?
The InChIKey is ZZPWLLGJZLDOOG-UOEKEZDQSA-N. The full InChI is InChI=1S/C35H42F3N7O2/c1-23-17-34(18-23,33-41-39-22-43(33)4)25-8-5-10-27(16-25)45-21-29-28(32(45)47)14-24(15-30(29)35(36,37)38)19-44-13-6-9-26(20-44)40-31(46)11-7-12-42(2)3/h5,7-8,10-11,14-16,22-23,26H,6,9,12-13,17-21H2,1-4H3,(H,40,46)/b11-7+/t23?,26-,34?/m0/s1.
What are the key properties of (E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide has a molecular weight of 649.76 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide is sourced from PubChem (CID 178119699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).