3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide

C17H16ClF3N4O — CID 72690415

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)NCCc1nncn1C1CC1
InChIInChI=1S/C17H16ClF3N4O/c18-14-5-1-11(9-13(14)17(19,20)21)2-6-16(26)22-8-7-15-24-23-10-25(15)12-3-4-12/h1-2,5-6,9-10,12H,3-4,7-8H2,(H,22,26)
InChIKeyOPUHNPFZAHRVLX-UHFFFAOYSA-N
MW384.79 g/mol
LogP3.66
Rot. Bonds6

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (PubChem CID 72690415) has the molecular formula C17H16ClF3N4O and a molecular weight of 384.79 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
PubChem CID72690415
Molecular FormulaC17H16ClF3N4O
Molecular Weight384.79 g/mol
Exact Mass384.10
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)NCCc1nncn1C1CC1
InChIInChI=1S/C17H16ClF3N4O/c18-14-5-1-11(9-13(14)17(19,20)21)2-6-16(26)22-8-7-15-24-23-10-25(15)12-3-4-12/h1-2,5-6,9-10,12H,3-4,7-8H2,(H,22,26)
InChIKeyOPUHNPFZAHRVLX-UHFFFAOYSA-N
XLogP3.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (CID 72690415) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)NCCc1nncn1C1CC1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The InChIKey is OPUHNPFZAHRVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O/c18-14-5-1-11(9-13(14)17(19,20)21)2-6-16(26)22-8-7-15-24-23-10-25(15)12-3-4-12/h1-2,5-6,9-10,12H,3-4,7-8H2,(H,22,26).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide has a molecular weight of 384.79 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 72690415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).