2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate

C14H13ClF3N5O3 — CID 60560879

IUPAC2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate
SMILESO=C(CCNC(=O)OCC(F)(F)F)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C14H13ClF3N5O3/c15-9-1-2-11(23-8-19-7-21-23)10(5-9)22-12(24)3-4-20-13(25)26-6-14(16,17)18/h1-2,5,7-8H,3-4,6H2,(H,20,25)(H,22,24)
InChIKeyJOOKCABQSWUVEL-UHFFFAOYSA-N
MW391.74 g/mol
LogP2.54
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate

2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate (PubChem CID 60560879) has the molecular formula C14H13ClF3N5O3 and a molecular weight of 391.74 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate
PubChem CID60560879
Molecular FormulaC14H13ClF3N5O3
Molecular Weight391.74 g/mol
Exact Mass391.07
IUPAC Name2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate
SMILESO=C(CCNC(=O)OCC(F)(F)F)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C14H13ClF3N5O3/c15-9-1-2-11(23-8-19-7-21-23)10(5-9)22-12(24)3-4-20-13(25)26-6-14(16,17)18/h1-2,5,7-8H,3-4,6H2,(H,20,25)(H,22,24)
InChIKeyJOOKCABQSWUVEL-UHFFFAOYSA-N
XLogP2.54
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide
CID 62833924
2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate
CID 65173978
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
CID 7796667
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620603
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8612965
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(tetrazol-1-yl)propanamide
CID 125433118
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776969
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8794641
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate
CID 8815692

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate (CID 60560879) is 2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate is O=C(CCNC(=O)OCC(F)(F)F)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate?
The InChIKey is JOOKCABQSWUVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N5O3/c15-9-1-2-11(23-8-19-7-21-23)10(5-9)22-12(24)3-4-20-13(25)26-6-14(16,17)18/h1-2,5,7-8H,3-4,6H2,(H,20,25)(H,22,24).
What are the key properties of 2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate?
2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate has a molecular weight of 391.74 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 60560879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).