2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile

C24H21ClF3N3S — CID 69171089

About 2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile

2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile (PubChem CID 69171089) has the molecular formula C24H21ClF3N3S and a molecular weight of 475.97 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile
• PubChem CID: 69171089
• Molecular Formula: C24H21ClF3N3S
• Molecular Weight: 475.97 g/mol
• Exact Mass: 475.11
• IUPAC Name: 2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile
• SMILES: CC(C)(F)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2nc(C#N)cs2)C1
• InChI: InChI=1S/C24H21ClF3N3S/c1-24(2,28)21(15-7-18(26)9-19(27)8-15)16-11-31(12-16)22(14-3-5-17(25)6-4-14)23-30-20(10-29)13-32-23/h3-9,13,16,21-22H,11-12H2,1-2H3
• InChIKey: IATRCWRUYYHMRF-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 39.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.97
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile?

The IUPAC name of 2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile (CID 69171089) is 2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile.

What is the SMILES notation for 2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile?

The canonical SMILES for 2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile is CC(C)(F)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2nc(C#N)cs2)C1.

What is the InChIKey of 2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile?

The InChIKey is IATRCWRUYYHMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3S/c1-24(2,28)21(15-7-18(26)9-19(27)8-15)16-11-31(12-16)22(14-3-5-17(25)6-4-14)23-30-20(10-29)13-32-23/h3-9,13,16,21-22H,11-12H2,1-2H3.

What are the key properties of 2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile?

2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile has a molecular weight of 475.97 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 69171089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).