N-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide

C16H17F3N2O2 — CID 155129173

IUPACN-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide
SMILESC=CCCCNC(=O)c1cc(NC(=O)C=C)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O2/c1-3-5-6-7-20-15(23)11-8-12(16(17,18)19)10-13(9-11)21-14(22)4-2/h3-4,8-10H,1-2,5-7H2,(H,20,23)(H,21,22)
InChIKeyRTIDMZQTLSFCLU-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.53
Rot. Bonds7

About N-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide

N-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide (PubChem CID 155129173) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is N-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide
PubChem CID155129173
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC NameN-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide
SMILESC=CCCCNC(=O)c1cc(NC(=O)C=C)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O2/c1-3-5-6-7-20-15(23)11-8-12(16(17,18)19)10-13(9-11)21-14(22)4-2/h3-4,8-10H,1-2,5-7H2,(H,20,23)(H,21,22)
InChIKeyRTIDMZQTLSFCLU-UHFFFAOYSA-N
XLogP3.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide 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 N-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide (CID 155129173) is N-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide is C=CCCCNC(=O)c1cc(NC(=O)C=C)cc(C(F)(F)F)c1.
What is the InChIKey of N-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is RTIDMZQTLSFCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-3-5-6-7-20-15(23)11-8-12(16(17,18)19)10-13(9-11)21-14(22)4-2/h3-4,8-10H,1-2,5-7H2,(H,20,23)(H,21,22).
What are the key properties of N-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide?
N-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 326.32 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 155129173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).