(2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C21H20F4N2O3 — CID 59395004

IUPAC(2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1cc(O)c(C2CCCC2)cc1C(F)(F)F)[C@@H]1CNc2cc(F)ccc2O1
InChIInChI=1S/C21H20F4N2O3/c22-12-5-6-18-16(7-12)26-10-19(30-18)20(29)27-15-9-17(28)13(11-3-1-2-4-11)8-14(15)21(23,24)25/h5-9,11,19,26,28H,1-4,10H2,(H,27,29)/t19-/m0/s1
InChIKeyXQOOFTIZTJRUIL-IBGZPJMESA-N
MW424.39 g/mol
LogP5.02
Rot. Bonds3

About (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

(2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 59395004) has the molecular formula C21H20F4N2O3 and a molecular weight of 424.39 g/mol. Its IUPAC name is (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID59395004
Molecular FormulaC21H20F4N2O3
Molecular Weight424.39 g/mol
Exact Mass424.14
IUPAC Name(2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1cc(O)c(C2CCCC2)cc1C(F)(F)F)[C@@H]1CNc2cc(F)ccc2O1
InChIInChI=1S/C21H20F4N2O3/c22-12-5-6-18-16(7-12)26-10-19(30-18)20(29)27-15-9-17(28)13(11-3-1-2-4-11)8-14(15)21(23,24)25/h5-9,11,19,26,28H,1-4,10H2,(H,27,29)/t19-/m0/s1
InChIKeyXQOOFTIZTJRUIL-IBGZPJMESA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 59395004) is (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is O=C(Nc1cc(O)c(C2CCCC2)cc1C(F)(F)F)[C@@H]1CNc2cc(F)ccc2O1.
What is the InChIKey of (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is XQOOFTIZTJRUIL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20F4N2O3/c22-12-5-6-18-16(7-12)26-10-19(30-18)20(29)27-15-9-17(28)13(11-3-1-2-4-11)8-14(15)21(23,24)25/h5-9,11,19,26,28H,1-4,10H2,(H,27,29)/t19-/m0/s1.
What are the key properties of (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
(2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-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 (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 59395004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).