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

C22H22F6N2O4 — CID 157195803

IUPAC(2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen
SMILESO=C(Nc1cc(O)c(C2CCCC2)cc1C(F)(F)F)[C@@H]1CNc2cc(OC(F)(F)F)ccc2O1.[H][H]
InChIInChI=1S/C22H20F6N2O4.H2/c23-21(24,25)14-8-13(11-3-1-2-4-11)17(31)9-15(14)30-20(32)19-10-29-16-7-12(34-22(26,27)28)5-6-18(16)33-19;/h5-9,11,19,29,31H,1-4,10H2,(H,30,32);1H/t19-;/m0./s1
InChIKeyAQFUBQPWVTWIST-FYZYNONXSA-N
MW492.42 g/mol
LogP6.02
Rot. Bonds4

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

(2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen (PubChem CID 157195803) has the molecular formula C22H22F6N2O4 and a molecular weight of 492.42 g/mol. Its IUPAC name is (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen
PubChem CID157195803
Molecular FormulaC22H22F6N2O4
Molecular Weight492.42 g/mol
Exact Mass492.15
IUPAC Name(2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen
SMILESO=C(Nc1cc(O)c(C2CCCC2)cc1C(F)(F)F)[C@@H]1CNc2cc(OC(F)(F)F)ccc2O1.[H][H]
InChIInChI=1S/C22H20F6N2O4.H2/c23-21(24,25)14-8-13(11-3-1-2-4-11)17(31)9-15(14)30-20(32)19-10-29-16-7-12(34-22(26,27)28)5-6-18(16)33-19;/h5-9,11,19,29,31H,1-4,10H2,(H,30,32);1H/t19-;/m0./s1
InChIKeyAQFUBQPWVTWIST-FYZYNONXSA-N
XLogP6.02
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen 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 (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen?
The IUPAC name of (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen (CID 157195803) is (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen?
The canonical SMILES for (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen is O=C(Nc1cc(O)c(C2CCCC2)cc1C(F)(F)F)[C@@H]1CNc2cc(OC(F)(F)F)ccc2O1.[H][H].
What is the InChIKey of (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen?
The InChIKey is AQFUBQPWVTWIST-FYZYNONXSA-N. The full InChI is InChI=1S/C22H20F6N2O4.H2/c23-21(24,25)14-8-13(11-3-1-2-4-11)17(31)9-15(14)30-20(32)19-10-29-16-7-12(34-22(26,27)28)5-6-18(16)33-19;/h5-9,11,19,29,31H,1-4,10H2,(H,30,32);1H/t19-;/m0./s1.
What are the key properties of (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen?
(2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen has a molecular weight of 492.42 g/mol, XLogP of 6.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 157195803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).