PICUPEIXWHWVFR-UHFFFAOYSA-N

Name: PICUPEIXWHWVFR-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₃H₁₉ClF₆N₈O₄S — CID 154621915

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACN-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-2-methylsulfonylacetamide

SMILESCS(=O)(=O)CC(=O)NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F

InChIInChI=1S/C23H19ClF6N8O4S/c1-43(41,42)11-18(39)33-16(23(28,29)30)9-36-19(13-4-6-14(24)7-5-13)35-37(21(36)40)10-17-32-12-38(34-17)20-15(22(25,26)27)3-2-8-31-20/h2-8,12,16H,9-11H2,1H3,(H,33,39)

InChIKeyPICUPEIXWHWVFR-UHFFFAOYSA-N

MW652.97 g/mol

LogP2.50

Rot. Bonds9

About PICUPEIXWHWVFR-UHFFFAOYSA-N

PICUPEIXWHWVFR-UHFFFAOYSA-N (PubChem CID 154621915) has the molecular formula C₂₃H₁₉ClF₆N₈O₄S and a molecular weight of 652.97 g/mol. Its IUPAC name is N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound Name	PICUPEIXWHWVFR-UHFFFAOYSA-N
PubChem CID	154621915
Molecular Formula	C₂₃H₁₉ClF₆N₈O₄S
Molecular Weight	652.97 g/mol
Exact Mass	652.08
IUPAC Name	N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-2-methylsulfonylacetamide
SMILES	CS(=O)(=O)CC(=O)NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F
InChI	InChI=1S/C23H19ClF6N8O4S/c1-43(41,42)11-18(39)33-16(23(28,29)30)9-36-19(13-4-6-14(24)7-5-13)35-37(21(36)40)10-17-32-12-38(34-17)20-15(22(25,26)27)3-2-8-31-20/h2-8,12,16H,9-11H2,1H3,(H,33,39)
InChIKey	PICUPEIXWHWVFR-UHFFFAOYSA-N
XLogP	2.50
TPSA	146.66 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.97
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of PICUPEIXWHWVFR-UHFFFAOYSA-N?

The IUPAC name of PICUPEIXWHWVFR-UHFFFAOYSA-N (CID 154621915) is N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-2-methylsulfonylacetamide.

What is the SMILES notation for PICUPEIXWHWVFR-UHFFFAOYSA-N?

The canonical SMILES for PICUPEIXWHWVFR-UHFFFAOYSA-N is CS(=O)(=O)CC(=O)NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F.

What is the InChIKey of PICUPEIXWHWVFR-UHFFFAOYSA-N?

The InChIKey is PICUPEIXWHWVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF6N8O4S/c1-43(41,42)11-18(39)33-16(23(28,29)30)9-36-19(13-4-6-14(24)7-5-13)35-37(21(36)40)10-17-32-12-38(34-17)20-15(22(25,26)27)3-2-8-31-20/h2-8,12,16H,9-11H2,1H3,(H,33,39).

What are the key properties of PICUPEIXWHWVFR-UHFFFAOYSA-N?

PICUPEIXWHWVFR-UHFFFAOYSA-N has a molecular weight of 652.97 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for PICUPEIXWHWVFR-UHFFFAOYSA-N is sourced from PubChem (CID 154621915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 154621915 — identifiers, structure, computed properties (public domain)

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