(2-chlorophenyl)-[4-[3-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,2-dihydrotriazol-5-yl]-1,3-thiazol-5-yl]methanone

C27H19ClF5N5OS — CID 163565244

About (2-chlorophenyl)-[4-[3-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,2-dihydrotriazol-5-yl]-1,3-thiazol-5-yl]methanone

(2-chlorophenyl)-[4-[3-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,2-dihydrotriazol-5-yl]-1,3-thiazol-5-yl]methanone (PubChem CID 163565244) has the molecular formula C27H19ClF5N5OS and a molecular weight of 591.99 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[3-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,2-dihydrotriazol-5-yl]-1,3-thiazol-5-yl]methanone.

Molecular Properties

• Compound Name: (2-chlorophenyl)-[4-[3-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,2-dihydrotriazol-5-yl]-1,3-thiazol-5-yl]methanone
• PubChem CID: 163565244
• Molecular Formula: C27H19ClF5N5OS
• Molecular Weight: 591.99 g/mol
• Exact Mass: 591.09
• IUPAC Name: (2-chlorophenyl)-[4-[3-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,2-dihydrotriazol-5-yl]-1,3-thiazol-5-yl]methanone
• SMILES: CC(F)(F)c1cc(CN2NNC(c3ncsc3C(=O)c3ccccc3Cl)=C2c2cccnc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H19ClF5N5OS/c1-26(29,30)17-9-15(10-18(11-17)27(31,32)33)13-38-23(16-5-4-8-34-12-16)21(36-37-38)22-25(40-14-35-22)24(39)19-6-2-3-7-20(19)28/h2-12,14,36-37H,13H2,1H3
• InChIKey: FUPVLLLLYHPWSG-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.99
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[3-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,2-dihydrotriazol-5-yl]-1,3-thiazol-5-yl]methanone?

The IUPAC name of (2-chlorophenyl)-[4-[3-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,2-dihydrotriazol-5-yl]-1,3-thiazol-5-yl]methanone (CID 163565244) is (2-chlorophenyl)-[4-[3-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,2-dihydrotriazol-5-yl]-1,3-thiazol-5-yl]methanone.

What is the SMILES notation for (2-chlorophenyl)-[4-[3-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,2-dihydrotriazol-5-yl]-1,3-thiazol-5-yl]methanone?

The canonical SMILES for (2-chlorophenyl)-[4-[3-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,2-dihydrotriazol-5-yl]-1,3-thiazol-5-yl]methanone is CC(F)(F)c1cc(CN2NNC(c3ncsc3C(=O)c3ccccc3Cl)=C2c2cccnc2)cc(C(F)(F)F)c1.

What is the InChIKey of (2-chlorophenyl)-[4-[3-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,2-dihydrotriazol-5-yl]-1,3-thiazol-5-yl]methanone?

The InChIKey is FUPVLLLLYHPWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF5N5OS/c1-26(29,30)17-9-15(10-18(11-17)27(31,32)33)13-38-23(16-5-4-8-34-12-16)21(36-37-38)22-25(40-14-35-22)24(39)19-6-2-3-7-20(19)28/h2-12,14,36-37H,13H2,1H3.

What are the key properties of (2-chlorophenyl)-[4-[3-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,2-dihydrotriazol-5-yl]-1,3-thiazol-5-yl]methanone?

(2-chlorophenyl)-[4-[3-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,2-dihydrotriazol-5-yl]-1,3-thiazol-5-yl]methanone has a molecular weight of 591.99 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)-[4-[3-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-4-pyridin-3-yl-1,2-dihydrotriazol-5-yl]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 163565244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).