(E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one

C26H19F9N2O — CID 58247981

About (E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one

(E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one (PubChem CID 58247981) has the molecular formula C26H19F9N2O and a molecular weight of 546.43 g/mol. Its IUPAC name is (E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one.

Molecular Properties

• Compound Name: (E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one
• PubChem CID: 58247981
• Molecular Formula: C26H19F9N2O
• Molecular Weight: 546.43 g/mol
• Exact Mass: 546.14
• IUPAC Name: (E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one
• SMILES: O=C(/C=C/c1ccc(CNc2ccccn2)c(C(F)(F)F)c1)CC(c1cccc(C(F)(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C26H19F9N2O/c27-24(28,29)19-5-3-4-17(13-19)22(26(33,34)35)14-20(38)10-8-16-7-9-18(21(12-16)25(30,31)32)15-37-23-6-1-2-11-36-23/h1-13,22H,14-15H2,(H,36,37)/b10-8+
• InChIKey: NGGAHIIWBWHGIT-CSKARUKUSA-N
• XLogP: 8.05
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.43
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one?

The IUPAC name of (E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one (CID 58247981) is (E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one.

What is the SMILES notation for (E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one?

The canonical SMILES for (E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one is O=C(/C=C/c1ccc(CNc2ccccn2)c(C(F)(F)F)c1)CC(c1cccc(C(F)(F)F)c1)C(F)(F)F.

What is the InChIKey of (E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one?

The InChIKey is NGGAHIIWBWHGIT-CSKARUKUSA-N. The full InChI is InChI=1S/C26H19F9N2O/c27-24(28,29)19-5-3-4-17(13-19)22(26(33,34)35)14-20(38)10-8-16-7-9-18(21(12-16)25(30,31)32)15-37-23-6-1-2-11-36-23/h1-13,22H,14-15H2,(H,36,37)/b10-8+.

What are the key properties of (E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one?

(E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one has a molecular weight of 546.43 g/mol, XLogP of 8.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6,6,6-trifluoro-1-[4-[(pyridin-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one is sourced from PubChem (CID 58247981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).