1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide

C25H23Cl2F3N8O3 — CID 155071634

IUPAC1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2ccccc2Cl)C1
InChIInChI=1S/C25H23Cl2F3N8O3/c26-16-7-5-14(6-8-16)22-34-37(24(41)36(22)12-19(39)25(28,29)30)13-20-32-23(35-10-9-15(11-35)21(31)40)38(33-20)18-4-2-1-3-17(18)27/h1-8,15,19,39H,9-13H2,(H2,31,40)/t15?,19-/m0/s1
InChIKeyQNTGFIUQJITJFE-FUBQLUNQSA-N
MW611.41 g/mol
LogP2.88
Rot. Bonds8

About 1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide

1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide (PubChem CID 155071634) has the molecular formula C25H23Cl2F3N8O3 and a molecular weight of 611.41 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
PubChem CID155071634
Molecular FormulaC25H23Cl2F3N8O3
Molecular Weight611.41 g/mol
Exact Mass610.12
IUPAC Name1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2ccccc2Cl)C1
InChIInChI=1S/C25H23Cl2F3N8O3/c26-16-7-5-14(6-8-16)22-34-37(24(41)36(22)12-19(39)25(28,29)30)13-20-32-23(35-10-9-15(11-35)21(31)40)38(33-20)18-4-2-1-3-17(18)27/h1-8,15,19,39H,9-13H2,(H2,31,40)/t15?,19-/m0/s1
InChIKeyQNTGFIUQJITJFE-FUBQLUNQSA-N
XLogP2.88
TPSA137.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide (CID 155071634) is 1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide is NC(=O)C1CCN(c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2ccccc2Cl)C1.
What is the InChIKey of 1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide?
The InChIKey is QNTGFIUQJITJFE-FUBQLUNQSA-N. The full InChI is InChI=1S/C25H23Cl2F3N8O3/c26-16-7-5-14(6-8-16)22-34-37(24(41)36(22)12-19(39)25(28,29)30)13-20-32-23(35-10-9-15(11-35)21(31)40)38(33-20)18-4-2-1-3-17(18)27/h1-8,15,19,39H,9-13H2,(H2,31,40)/t15?,19-/m0/s1.
What are the key properties of 1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide?
1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide has a molecular weight of 611.41 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155071634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).