[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C29H23F4N7OS2 — CID 3913234

About [2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 3913234) has the molecular formula C29H23F4N7OS2 and a molecular weight of 625.68 g/mol. Its IUPAC name is [2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 3913234
• Molecular Formula: C29H23F4N7OS2
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.13
• IUPAC Name: [2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: O=C(c1csc(CSc2nnc(-c3cccnc3)n2-c2ccccc2F)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C29H23F4N7OS2/c30-22-8-1-2-9-24(22)40-26(19-5-4-10-34-16-19)36-37-28(40)43-18-25-35-23(17-42-25)27(41)39-13-11-38(12-14-39)21-7-3-6-20(15-21)29(31,32)33/h1-10,15-17H,11-14,18H2
• InChIKey: SUDNNDKTRPUZDQ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 80.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The IUPAC name of [2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 3913234) is [2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

What is the SMILES notation for [2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The canonical SMILES for [2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1csc(CSc2nnc(-c3cccnc3)n2-c2ccccc2F)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of [2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The InChIKey is SUDNNDKTRPUZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N7OS2/c30-22-8-1-2-9-24(22)40-26(19-5-4-10-34-16-19)36-37-28(40)43-18-25-35-23(17-42-25)27(41)39-13-11-38(12-14-39)21-7-3-6-20(15-21)29(31,32)33/h1-10,15-17H,11-14,18H2.

What are the key properties of [2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 625.68 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3913234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).