[5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

C19H13ClF3N5O4 — CID 18548794

IUPAC[5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(Cl)c(C(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-n2cncn2)c1
InChIInChI=1S/C19H13ClF3N5O4/c20-13-6-15(27-18(31)32)14(5-12(13)19(21,22)23)26-17(30)7-16(29)10-2-1-3-11(4-10)28-9-24-8-25-28/h1-6,8-9,27H,7H2,(H,26,30)(H,31,32)
InChIKeyZIRYEIHHNLOVMJ-UHFFFAOYSA-N
MW467.79 g/mol
LogP4.24
Rot. Bonds6

About [5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

[5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 18548794) has the molecular formula C19H13ClF3N5O4 and a molecular weight of 467.79 g/mol. Its IUPAC name is [5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID18548794
Molecular FormulaC19H13ClF3N5O4
Molecular Weight467.79 g/mol
Exact Mass467.06
IUPAC Name[5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(Cl)c(C(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-n2cncn2)c1
InChIInChI=1S/C19H13ClF3N5O4/c20-13-6-15(27-18(31)32)14(5-12(13)19(21,22)23)26-17(30)7-16(29)10-2-1-3-11(4-10)28-9-24-8-25-28/h1-6,8-9,27H,7H2,(H,26,30)(H,31,32)
InChIKeyZIRYEIHHNLOVMJ-UHFFFAOYSA-N
XLogP4.24
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.79
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18548843
[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid
CID 22317353
[5-methyl-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18548833
[5-chloro-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317163
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86588025
[2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
CID 118577277
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
[5-methyl-2-[[3-oxo-3-(3-phenoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 118577328
[5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid
CID 22317461
4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 47050251
tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589313
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613257

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (CID 18548794) is [5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is O=C(O)Nc1cc(Cl)c(C(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-n2cncn2)c1.
What is the InChIKey of [5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is ZIRYEIHHNLOVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O4/c20-13-6-15(27-18(31)32)14(5-12(13)19(21,22)23)26-17(30)7-16(29)10-2-1-3-11(4-10)28-9-24-8-25-28/h1-6,8-9,27H,7H2,(H,26,30)(H,31,32).
What are the key properties of [5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
[5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 467.79 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 18548794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).