[5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate

C23H19Cl2F3N8O5 — CID 142564173

IUPAC[5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate
SMILESNC(=O)OCc1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](OC(N)=O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1
InChIInChI=1S/C23H19Cl2F3N8O5/c24-13-6-4-12(5-7-13)19-33-35(22(39)34(19)9-16(23(26,27)28)41-21(30)38)10-17-31-18(11-40-20(29)37)36(32-17)15-3-1-2-14(25)8-15/h1-8,16H,9-11H2,(H2,29,37)(H2,30,38)/t16-/m0/s1
InChIKeyLOGYEKTUALERKJ-INIZCTEOSA-N
MW615.36 g/mol
LogP3.27
Rot. Bonds9

About [5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate

[5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate (PubChem CID 142564173) has the molecular formula C23H19Cl2F3N8O5 and a molecular weight of 615.36 g/mol. Its IUPAC name is [5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate.

Molecular Properties

Compound Name[5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate
PubChem CID142564173
Molecular FormulaC23H19Cl2F3N8O5
Molecular Weight615.36 g/mol
Exact Mass614.08
IUPAC Name[5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate
SMILESNC(=O)OCc1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](OC(N)=O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1
InChIInChI=1S/C23H19Cl2F3N8O5/c24-13-6-4-12(5-7-13)19-33-35(22(39)34(19)9-16(23(26,27)28)41-21(30)38)10-17-31-18(11-40-20(29)37)36(32-17)15-3-1-2-14(25)8-15/h1-8,16H,9-11H2,(H2,29,37)(H2,30,38)/t16-/m0/s1
InChIKeyLOGYEKTUALERKJ-INIZCTEOSA-N
XLogP3.27
TPSA175.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.36
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate?
The IUPAC name of [5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate (CID 142564173) is [5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate.
What is the SMILES notation for [5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate?
The canonical SMILES for [5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate is NC(=O)OCc1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](OC(N)=O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1.
What is the InChIKey of [5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate?
The InChIKey is LOGYEKTUALERKJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H19Cl2F3N8O5/c24-13-6-4-12(5-7-13)19-33-35(22(39)34(19)9-16(23(26,27)28)41-21(30)38)10-17-31-18(11-40-20(29)37)36(32-17)15-3-1-2-14(25)8-15/h1-8,16H,9-11H2,(H2,29,37)(H2,30,38)/t16-/m0/s1.
What are the key properties of [5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate?
[5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate has a molecular weight of 615.36 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[(2S)-2-carbamoyloxy-3,3,3-trifluoropropyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl carbamate is sourced from PubChem (CID 142564173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).