[3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate

C21H15F3N4O3 — CID 175359160

IUPAC[3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate
SMILESN#CCC(OC(N)=O)C(=O)Nc1ccc2c(-c3ccccc3)cc(C(F)(F)F)nc2c1
InChIInChI=1S/C21H15F3N4O3/c22-21(23,24)18-11-15(12-4-2-1-3-5-12)14-7-6-13(10-16(14)28-18)27-19(29)17(8-9-25)31-20(26)30/h1-7,10-11,17H,8H2,(H2,26,30)(H,27,29)
InChIKeyCVUAWNRFSAHIMS-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.24
Rot. Bonds5

About [3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate

[3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate (PubChem CID 175359160) has the molecular formula C21H15F3N4O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is [3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate.

Molecular Properties

Compound Name[3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate
PubChem CID175359160
Molecular FormulaC21H15F3N4O3
Molecular Weight428.37 g/mol
Exact Mass428.11
IUPAC Name[3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate
SMILESN#CCC(OC(N)=O)C(=O)Nc1ccc2c(-c3ccccc3)cc(C(F)(F)F)nc2c1
InChIInChI=1S/C21H15F3N4O3/c22-21(23,24)18-11-15(12-4-2-1-3-5-12)14-7-6-13(10-16(14)28-18)27-19(29)17(8-9-25)31-20(26)30/h1-7,10-11,17H,8H2,(H2,26,30)(H,27,29)
InChIKeyCVUAWNRFSAHIMS-UHFFFAOYSA-N
XLogP4.24
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate?
The IUPAC name of [3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate (CID 175359160) is [3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate.
What is the SMILES notation for [3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate?
The canonical SMILES for [3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate is N#CCC(OC(N)=O)C(=O)Nc1ccc2c(-c3ccccc3)cc(C(F)(F)F)nc2c1.
What is the InChIKey of [3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate?
The InChIKey is CVUAWNRFSAHIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3/c22-21(23,24)18-11-15(12-4-2-1-3-5-12)14-7-6-13(10-16(14)28-18)27-19(29)17(8-9-25)31-20(26)30/h1-7,10-11,17H,8H2,(H2,26,30)(H,27,29).
What are the key properties of [3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate?
[3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate has a molecular weight of 428.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate is sourced from PubChem (CID 175359160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).