2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate

C23H24F3N5O3 — CID 122455300

IUPAC2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIInChI=1S/C23H24F3N5O3/c1-15(2)13-21(32)34-12-11-17-14-31(30-29-17)18-9-7-16(8-10-18)27-22(33)28-20-6-4-3-5-19(20)23(24,25)26/h3-10,14-15H,11-13H2,1-2H3,(H2,27,28,33)
InChIKeyNGVIOMVWBSCXKR-UHFFFAOYSA-N
MW475.47 g/mol
LogP5.06
Rot. Bonds8

About 2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate

2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate (PubChem CID 122455300) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate.

Molecular Properties

Compound Name2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate
PubChem CID122455300
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIInChI=1S/C23H24F3N5O3/c1-15(2)13-21(32)34-12-11-17-14-31(30-29-17)18-9-7-16(8-10-18)27-22(33)28-20-6-4-3-5-19(20)23(24,25)26/h3-10,14-15H,11-13H2,1-2H3,(H2,27,28,33)
InChIKeyNGVIOMVWBSCXKR-UHFFFAOYSA-N
XLogP5.06
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(2-Methoxyethyl)triazol-1-yl]phenyl]-3-(o-tolyl)urea
CID 122455285
Ddx3-IN-2
CID 122455309
1-[4-(4-Isopentyltriazol-1-yl)phenyl]-3-(o-tolyl)urea
CID 122455311
Ddx3-IN-1
CID 122455312
1-[4-(4-Hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455324
1-[4-(4-Butyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455350
Diethyl 2-[1-[4-(o-tolylcarbamoylamino)phenyl]triazol-4-yl]ethyl phosphate
CID 129906772
1-[4-[4-[3-(Dimethylamino)propyl]triazol-1-yl]phenyl]-3-(o-tolyl)urea
CID 122455253
1-(2-Methylphenyl)-3-[4-[4-(perfluorobutyl)triazol-1-yl]phenyl]urea
CID 122455299
2-[1-[4-(o-Tolylcarbamoylamino)phenyl]triazol-4-yl]ethyl 3-methylbutanoate
CID 122455323
1-[4-[4-(Fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455328
1-[4-[4-(1-Fluoro-2-methyl-pentyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455341

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate?
The IUPAC name of 2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate (CID 122455300) is 2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate.
What is the SMILES notation for 2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate?
The canonical SMILES for 2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate is CC(C)CC(=O)OCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1.
What is the InChIKey of 2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate?
The InChIKey is NGVIOMVWBSCXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-15(2)13-21(32)34-12-11-17-14-31(30-29-17)18-9-7-16(8-10-18)27-22(33)28-20-6-4-3-5-19(20)23(24,25)26/h3-10,14-15H,11-13H2,1-2H3,(H2,27,28,33).
What are the key properties of 2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate?
2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate has a molecular weight of 475.47 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate is sourced from PubChem (CID 122455300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).