N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C21H20F4N2O3 — CID 46836944

IUPACN-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1cc(O)c(C2CCCC2)cc1C(F)(F)F)C1CNc2ccc(F)cc2O1
InChIInChI=1S/C21H20F4N2O3/c22-12-5-6-15-18(7-12)30-19(10-26-15)20(29)27-16-9-17(28)13(11-3-1-2-4-11)8-14(16)21(23,24)25/h5-9,11,19,26,28H,1-4,10H2,(H,27,29)
InChIKeyLHGBOARUKQFQSX-UHFFFAOYSA-N
MW424.39 g/mol
LogP5.02
Rot. Bonds3

About N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 46836944) has the molecular formula C21H20F4N2O3 and a molecular weight of 424.39 g/mol. Its IUPAC name is N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID46836944
Molecular FormulaC21H20F4N2O3
Molecular Weight424.39 g/mol
Exact Mass424.14
IUPAC NameN-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1cc(O)c(C2CCCC2)cc1C(F)(F)F)C1CNc2ccc(F)cc2O1
InChIInChI=1S/C21H20F4N2O3/c22-12-5-6-15-18(7-12)30-19(10-26-15)20(29)27-16-9-17(28)13(11-3-1-2-4-11)8-14(16)21(23,24)25/h5-9,11,19,26,28H,1-4,10H2,(H,27,29)
InChIKeyLHGBOARUKQFQSX-UHFFFAOYSA-N
XLogP5.02
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.39
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide 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 N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 46836944) is N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is O=C(Nc1cc(O)c(C2CCCC2)cc1C(F)(F)F)C1CNc2ccc(F)cc2O1.
What is the InChIKey of N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is LHGBOARUKQFQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O3/c22-12-5-6-15-18(7-12)30-19(10-26-15)20(29)27-16-9-17(28)13(11-3-1-2-4-11)8-14(16)21(23,24)25/h5-9,11,19,26,28H,1-4,10H2,(H,27,29).
What are the key properties of N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 424.39 g/mol, XLogP of 5.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46836944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).