N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide

C21H20ClF3N2O2 — CID 102094019

IUPACN-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCCCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20ClF3N2O2/c1-2-3-12-26-20(29)18(13-14-4-10-17(22)11-5-14)27-19(28)15-6-8-16(9-7-15)21(23,24)25/h4-11,13H,2-3,12H2,1H3,(H,26,29)(H,27,28)/b18-13-
InChIKeyRFGZEOUDVSZBQY-AQTBWJFISA-N
MW424.85 g/mol
LogP5.05
Rot. Bonds7

About N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide

N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 102094019) has the molecular formula C21H20ClF3N2O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID102094019
Molecular FormulaC21H20ClF3N2O2
Molecular Weight424.85 g/mol
Exact Mass424.12
IUPAC NameN-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCCCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20ClF3N2O2/c1-2-3-12-26-20(29)18(13-14-4-10-17(22)11-5-14)27-19(28)15-6-8-16(9-7-15)21(23,24)25/h4-11,13H,2-3,12H2,1H3,(H,26,29)(H,27,28)/b18-13-
InChIKeyRFGZEOUDVSZBQY-AQTBWJFISA-N
XLogP5.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.85
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide (CID 102094019) is N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide is CCCCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is RFGZEOUDVSZBQY-AQTBWJFISA-N. The full InChI is InChI=1S/C21H20ClF3N2O2/c1-2-3-12-26-20(29)18(13-14-4-10-17(22)11-5-14)27-19(28)15-6-8-16(9-7-15)21(23,24)25/h4-11,13H,2-3,12H2,1H3,(H,26,29)(H,27,28)/b18-13-.
What are the key properties of N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide?
N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 424.85 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 102094019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).