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

C25H22ClF6N9O3 — CID 142564362

IUPAC5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[3-(trifluoromethyl)piperazine-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)N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C25H22ClF6N9O3/c26-15-5-3-14(4-6-15)21-37-40(23(44)39(21)11-18(42)25(30,31)32)12-19-35-13-41(36-19)16-2-1-7-34-20(16)22(43)38-9-8-33-17(10-38)24(27,28)29/h1-7,13,17-18,33,42H,8-12H2/t17?,18-/m0/s1
InChIKeyFCZCTHQRTDMRKV-ZVAWYAOSSA-N
MW645.95 g/mol
LogP2.29
Rot. Bonds7

About 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[3-(trifluoromethyl)piperazine-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-[3-(trifluoromethyl)piperazine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 142564362) has the molecular formula C25H22ClF6N9O3 and a molecular weight of 645.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[3-(trifluoromethyl)piperazine-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-[3-(trifluoromethyl)piperazine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one
PubChem CID142564362
Molecular FormulaC25H22ClF6N9O3
Molecular Weight645.95 g/mol
Exact Mass645.14
IUPAC Name5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[3-(trifluoromethyl)piperazine-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)N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C25H22ClF6N9O3/c26-15-5-3-14(4-6-15)21-37-40(23(44)39(21)11-18(42)25(30,31)32)12-19-35-13-41(36-19)16-2-1-7-34-20(16)22(43)38-9-8-33-17(10-38)24(27,28)29/h1-7,13,17-18,33,42H,8-12H2/t17?,18-/m0/s1
InChIKeyFCZCTHQRTDMRKV-ZVAWYAOSSA-N
XLogP2.29
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.95
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[3-(trifluoromethyl)piperazine-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-[3-(trifluoromethyl)piperazine-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-[3-(trifluoromethyl)piperazine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one (CID 142564362) is 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[3-(trifluoromethyl)piperazine-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-[3-(trifluoromethyl)piperazine-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-[3-(trifluoromethyl)piperazine-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)N1CCNC(C(F)(F)F)C1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[3-(trifluoromethyl)piperazine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is FCZCTHQRTDMRKV-ZVAWYAOSSA-N. The full InChI is InChI=1S/C25H22ClF6N9O3/c26-15-5-3-14(4-6-15)21-37-40(23(44)39(21)11-18(42)25(30,31)32)12-19-35-13-41(36-19)16-2-1-7-34-20(16)22(43)38-9-8-33-17(10-38)24(27,28)29/h1-7,13,17-18,33,42H,8-12H2/t17?,18-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[1-[2-[3-(trifluoromethyl)piperazine-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-[3-(trifluoromethyl)piperazine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 645.95 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-[3-(trifluoromethyl)piperazine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 142564362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).