5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide

C20H23ClF3NO — CID 54553975

IUPAC5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide
SMILESCC(C=C[C@@H]1C[C@H]1c1ccc(Cl)c(C(F)(F)F)c1)=CC(=O)NCC(C)C
InChIInChI=1S/C20H23ClF3NO/c1-12(2)11-25-19(26)8-13(3)4-5-14-9-16(14)15-6-7-18(21)17(10-15)20(22,23)24/h4-8,10,12,14,16H,9,11H2,1-3H3,(H,25,26)/t14-,16-/m1/s1
InChIKeyZLWKMVVMUUWNDE-GDBMZVCRSA-N
MW385.86 g/mol
LogP5.74
Rot. Bonds6

About 5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide

5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide (PubChem CID 54553975) has the molecular formula C20H23ClF3NO and a molecular weight of 385.86 g/mol. Its IUPAC name is 5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide.

Molecular Properties

Compound Name5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide
PubChem CID54553975
Molecular FormulaC20H23ClF3NO
Molecular Weight385.86 g/mol
Exact Mass385.14
IUPAC Name5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide
SMILESCC(C=C[C@@H]1C[C@H]1c1ccc(Cl)c(C(F)(F)F)c1)=CC(=O)NCC(C)C
InChIInChI=1S/C20H23ClF3NO/c1-12(2)11-25-19(26)8-13(3)4-5-14-9-16(14)15-6-7-18(21)17(10-15)20(22,23)24/h4-8,10,12,14,16H,9,11H2,1-3H3,(H,25,26)/t14-,16-/m1/s1
InChIKeyZLWKMVVMUUWNDE-GDBMZVCRSA-N
XLogP5.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.86
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide
CID 142625199
(2E,4E)-3-methyl-N-(2-methylpropyl)-5-[2-(3,4,5-trichlorophenyl)cyclopropyl]penta-2,4-dienamide
CID 19769936
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(2-methylpropyl)propanamide
CID 109012712
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide
CID 111429005
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(2-methylpropyl)pyridine-2,4-dicarboxamide
CID 109079916
tert-butyl N-[2-[4-chloro-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387744
2-[4-chloro-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 21082583
(E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one
CID 19769958
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
[4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate
CID 123755689
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methoxybutan-2-yl)prop-2-enamide
CID 60618990
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide
CID 109031971

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide?
The IUPAC name of 5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide (CID 54553975) is 5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide.
What is the SMILES notation for 5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide?
The canonical SMILES for 5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide is CC(C=C[C@@H]1C[C@H]1c1ccc(Cl)c(C(F)(F)F)c1)=CC(=O)NCC(C)C.
What is the InChIKey of 5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide?
The InChIKey is ZLWKMVVMUUWNDE-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H23ClF3NO/c1-12(2)11-25-19(26)8-13(3)4-5-14-9-16(14)15-6-7-18(21)17(10-15)20(22,23)24/h4-8,10,12,14,16H,9,11H2,1-3H3,(H,25,26)/t14-,16-/m1/s1.
What are the key properties of 5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide?
5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide has a molecular weight of 385.86 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide is sourced from PubChem (CID 54553975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).