5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one

C25H21ClF6N8O3 — CID 142564348

IUPAC5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one
SMILESO=C(c1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C25H21ClF6N8O3/c26-15-7-5-14(6-8-15)21-36-39(23(43)38(21)11-18(41)25(30,31)32)12-19-34-13-40(35-19)16-3-1-9-33-20(16)22(42)37-10-2-4-17(37)24(27,28)29/h1,3,5-9,13,17-18,41H,2,4,10-12H2/t17-,18-/m0/s1
InChIKeyIMSTVBYLFNUBPL-ROUUACIJSA-N
MW630.94 g/mol
LogP3.48
Rot. Bonds7

About 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 142564348) has the molecular formula C25H21ClF6N8O3 and a molecular weight of 630.94 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one
PubChem CID142564348
Molecular FormulaC25H21ClF6N8O3
Molecular Weight630.94 g/mol
Exact Mass630.13
IUPAC Name5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one
SMILESO=C(c1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C25H21ClF6N8O3/c26-15-7-5-14(6-8-15)21-36-39(23(43)38(21)11-18(41)25(30,31)32)12-19-34-13-40(35-19)16-3-1-9-33-20(16)22(42)37-10-2-4-17(37)24(27,28)29/h1,3,5-9,13,17-18,41H,2,4,10-12H2/t17-,18-/m0/s1
InChIKeyIMSTVBYLFNUBPL-ROUUACIJSA-N
XLogP3.48
TPSA123.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.94
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one (CID 142564348) is 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one is O=C(c1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1)N1CCC[C@H]1C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is IMSTVBYLFNUBPL-ROUUACIJSA-N. The full InChI is InChI=1S/C25H21ClF6N8O3/c26-15-7-5-14(6-8-15)21-36-39(23(43)38(21)11-18(41)25(30,31)32)12-19-34-13-40(35-19)16-3-1-9-33-20(16)22(42)37-10-2-4-17(37)24(27,28)29/h1,3,5-9,13,17-18,41H,2,4,10-12H2/t17-,18-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 630.94 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 142564348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).