(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide

C23H18ClF3N2O — CID 51956906

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide (PubChem CID 51956906) has the molecular formula C23H18ClF3N2O and a molecular weight of 430.86 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide
• PubChem CID: 51956906
• Molecular Formula: C23H18ClF3N2O
• Molecular Weight: 430.86 g/mol
• Exact Mass: 430.11
• IUPAC Name: (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide
• SMILES: CN(C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1)[C@@H](c1ccccc1)c1ccccn1
• InChI: InChI=1S/C23H18ClF3N2O/c1-29(22(17-7-3-2-4-8-17)20-9-5-6-14-28-20)21(30)13-11-16-10-12-19(24)18(15-16)23(25,26)27/h2-15,22H,1H3/b13-11+/t22-/m0/s1
• InChIKey: RACCLADVNPHGKG-SDNYCIMKSA-N
• XLogP: 6.01
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.86
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide (CID 51956906) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide is CN(C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1)[C@@H](c1ccccc1)c1ccccn1.

What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide?

The InChIKey is RACCLADVNPHGKG-SDNYCIMKSA-N. The full InChI is InChI=1S/C23H18ClF3N2O/c1-29(22(17-7-3-2-4-8-17)20-9-5-6-14-28-20)21(30)13-11-16-10-12-19(24)18(15-16)23(25,26)27/h2-15,22H,1H3/b13-11+/t22-/m0/s1.

What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide?

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide has a molecular weight of 430.86 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 51956906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).