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

C31H32ClF3N10O6 — CID 142564422

IUPAC4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one
SMILESCOCC1CCCN1C(=O)c1cccnc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nc1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C31H32ClF3N10O6/c1-51-17-20-4-3-12-42(20)28(48)21-5-2-10-37-26(21)45-27(29(49)41-13-11-36-24(47)16-41)38-23(39-45)15-44-30(50)43(14-22(46)31(33,34)35)25(40-44)18-6-8-19(32)9-7-18/h2,5-10,20,22,46H,3-4,11-17H2,1H3,(H,36,47)/t20?,22-/m0/s1
InChIKeyFVSHRWXDBNLSLM-IAXKEJLGSA-N
MW733.11 g/mol
LogP1.14
Rot. Bonds10

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

4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one (PubChem CID 142564422) has the molecular formula C31H32ClF3N10O6 and a molecular weight of 733.11 g/mol. Its IUPAC name is 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one
PubChem CID142564422
Molecular FormulaC31H32ClF3N10O6
Molecular Weight733.11 g/mol
Exact Mass732.21
IUPAC Name4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one
SMILESCOCC1CCCN1C(=O)c1cccnc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nc1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C31H32ClF3N10O6/c1-51-17-20-4-3-12-42(20)28(48)21-5-2-10-37-26(21)45-27(29(49)41-13-11-36-24(47)16-41)38-23(39-45)15-44-30(50)43(14-22(46)31(33,34)35)25(40-44)18-6-8-19(32)9-7-18/h2,5-10,20,22,46H,3-4,11-17H2,1H3,(H,36,47)/t20?,22-/m0/s1
InChIKeyFVSHRWXDBNLSLM-IAXKEJLGSA-N
XLogP1.14
TPSA182.60 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.11
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one?
The IUPAC name of 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one (CID 142564422) is 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one is COCC1CCCN1C(=O)c1cccnc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nc1C(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one?
The InChIKey is FVSHRWXDBNLSLM-IAXKEJLGSA-N. The full InChI is InChI=1S/C31H32ClF3N10O6/c1-51-17-20-4-3-12-42(20)28(48)21-5-2-10-37-26(21)45-27(29(49)41-13-11-36-24(47)16-41)38-23(39-45)15-44-30(50)43(14-22(46)31(33,34)35)25(40-44)18-6-8-19(32)9-7-18/h2,5-10,20,22,46H,3-4,11-17H2,1H3,(H,36,47)/t20?,22-/m0/s1.
What are the key properties of 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one?
4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one has a molecular weight of 733.11 g/mol, XLogP of 1.14, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1,2,4-triazole-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 142564422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).