[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone

C28H22ClF3N6O3S — CID 3997033

About [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone

[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone (PubChem CID 3997033) has the molecular formula C28H22ClF3N6O3S and a molecular weight of 615.04 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
• PubChem CID: 3997033
• Molecular Formula: C28H22ClF3N6O3S
• Molecular Weight: 615.04 g/mol
• Exact Mass: 614.11
• IUPAC Name: [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
• SMILES: O=C(c1coc(CSc2nnc(-c3ccco3)n2-c2cccc(C(F)(F)F)c2)n1)N1CCN(c2ccccc2Cl)CC1
• InChI: InChI=1S/C28H22ClF3N6O3S/c29-20-7-1-2-8-22(20)36-10-12-37(13-11-36)26(39)21-16-41-24(33-21)17-42-27-35-34-25(23-9-4-14-40-23)38(27)19-6-3-5-18(15-19)28(30,31)32/h1-9,14-16H,10-13,17H2
• InChIKey: FPCSAXWHHOIYRJ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 93.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.04
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone (CID 3997033) is [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone.

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

The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone is O=C(c1coc(CSc2nnc(-c3ccco3)n2-c2cccc(C(F)(F)F)c2)n1)N1CCN(c2ccccc2Cl)CC1.

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

The InChIKey is FPCSAXWHHOIYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N6O3S/c29-20-7-1-2-8-22(20)36-10-12-37(13-11-36)26(39)21-16-41-24(33-21)17-42-27-35-34-25(23-9-4-14-40-23)38(27)19-6-3-5-18(15-19)28(30,31)32/h1-9,14-16H,10-13,17H2.

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

[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 615.04 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 3997033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).