(E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide

C25H21ClF3N3O2 — CID 90676447

IUPAC(E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C25H21ClF3N3O2/c1-16(18-5-3-2-4-6-18)30-23(33)14-9-17-7-11-20(12-8-17)31-24(34)32-22-15-19(25(27,28)29)10-13-21(22)26/h2-16H,1H3,(H,30,33)(H2,31,32,34)/b14-9+
InChIKeyXAFPGLOXVMOHCU-NTEUORMPSA-N
MW487.91 g/mol
LogP6.89
Rot. Bonds6

About (E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide

(E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide (PubChem CID 90676447) has the molecular formula C25H21ClF3N3O2 and a molecular weight of 487.91 g/mol. Its IUPAC name is (E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide
PubChem CID90676447
Molecular FormulaC25H21ClF3N3O2
Molecular Weight487.91 g/mol
Exact Mass487.13
IUPAC Name(E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C25H21ClF3N3O2/c1-16(18-5-3-2-4-6-18)30-23(33)14-9-17-7-11-20(12-8-17)31-24(34)32-22-15-19(25(27,28)29)10-13-21(22)26/h2-16H,1H3,(H,30,33)(H2,31,32,34)/b14-9+
InChIKeyXAFPGLOXVMOHCU-NTEUORMPSA-N
XLogP6.89
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.91
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 (E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide (CID 90676447) is (E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)/C=C/c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is XAFPGLOXVMOHCU-NTEUORMPSA-N. The full InChI is InChI=1S/C25H21ClF3N3O2/c1-16(18-5-3-2-4-6-18)30-23(33)14-9-17-7-11-20(12-8-17)31-24(34)32-22-15-19(25(27,28)29)10-13-21(22)26/h2-16H,1H3,(H,30,33)(H2,31,32,34)/b14-9+.
What are the key properties of (E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide?
(E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 487.91 g/mol, XLogP of 6.89, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 90676447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).