[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid

C22H15ClF3N3O4 — CID 22317353

IUPAC[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(C(F)(F)F)c(Cl)cc1NC(=O)CC(=O)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C22H15ClF3N3O4/c23-15-10-18(17(29-21(32)33)9-14(15)22(24,25)26)28-20(31)11-19(30)13-5-3-4-12(8-13)16-6-1-2-7-27-16/h1-10,29H,11H2,(H,28,31)(H,32,33)
InChIKeyKLQWRLVALQAQAM-UHFFFAOYSA-N
MW477.83 g/mol
LogP5.72
Rot. Bonds6

About [4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid

[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317353) has the molecular formula C22H15ClF3N3O4 and a molecular weight of 477.83 g/mol. Its IUPAC name is [4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid
PubChem CID22317353
Molecular FormulaC22H15ClF3N3O4
Molecular Weight477.83 g/mol
Exact Mass477.07
IUPAC Name[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(C(F)(F)F)c(Cl)cc1NC(=O)CC(=O)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C22H15ClF3N3O4/c23-15-10-18(17(29-21(32)33)9-14(15)22(24,25)26)28-20(31)11-19(30)13-5-3-4-12(8-13)16-6-1-2-7-27-16/h1-10,29H,11H2,(H,28,31)(H,32,33)
InChIKeyKLQWRLVALQAQAM-UHFFFAOYSA-N
XLogP5.72
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.83
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-chloro-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317163
[5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22317607
[5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18548794
[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317326
[2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317290
[5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid
CID 22317461
tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589313
[5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317670
[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317702
[2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317497
[2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317242
[2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317923

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid (CID 22317353) is [4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid is O=C(O)Nc1cc(C(F)(F)F)c(Cl)cc1NC(=O)CC(=O)c1cccc(-c2ccccn2)c1.
What is the InChIKey of [4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is KLQWRLVALQAQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O4/c23-15-10-18(17(29-21(32)33)9-14(15)22(24,25)26)28-20(31)11-19(30)13-5-3-4-12(8-13)16-6-1-2-7-27-16/h1-10,29H,11H2,(H,28,31)(H,32,33).
What are the key properties of [4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid?
[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 477.83 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).