1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one

C24H18ClF4N3O3S — CID 3846885

About 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one

1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 3846885) has the molecular formula C24H18ClF4N3O3S and a molecular weight of 539.94 g/mol. Its IUPAC name is 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 3846885
• Molecular Formula: C24H18ClF4N3O3S
• Molecular Weight: 539.94 g/mol
• Exact Mass: 539.07
• IUPAC Name: 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: O=C(C=Cc1cccc(C(F)(F)F)c1F)N1CCC(c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)CC1
• InChI: InChI=1S/C24H18ClF4N3O3S/c25-18-6-4-16(12-20(18)32(34)35)19-13-36-23(30-19)15-8-10-31(11-9-15)21(33)7-5-14-2-1-3-17(22(14)26)24(27,28)29/h1-7,12-13,15H,8-11H2
• InChIKey: SHWZLTZSGBCFKI-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 76.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.94
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 3846885) is 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=Cc1cccc(C(F)(F)F)c1F)N1CCC(c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)CC1.

What is the InChIKey of 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one?

The InChIKey is SHWZLTZSGBCFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N3O3S/c25-18-6-4-16(12-20(18)32(34)35)19-13-36-23(30-19)15-8-10-31(11-9-15)21(33)7-5-14-2-1-3-17(22(14)26)24(27,28)29/h1-7,12-13,15H,8-11H2.

What are the key properties of 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one?

1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 539.94 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 3846885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).