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

C22H20F6N2O4 — CID 59395079

IUPAC(2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1cc(O)c(C2CCCC2)cc1C(F)(F)F)[C@H]1CNc2cc(OC(F)(F)F)ccc2O1
InChIInChI=1S/C22H20F6N2O4/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)/t19-/m1/s1
InChIKeyCFFXCGKLJMHXPL-LJQANCHMSA-N
MW490.40 g/mol
LogP5.78
Rot. Bonds4

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

(2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 59395079) has the molecular formula C22H20F6N2O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is (2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID59395079
Molecular FormulaC22H20F6N2O4
Molecular Weight490.40 g/mol
Exact Mass490.13
IUPAC Name(2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1cc(O)c(C2CCCC2)cc1C(F)(F)F)[C@H]1CNc2cc(OC(F)(F)F)ccc2O1
InChIInChI=1S/C22H20F6N2O4/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)/t19-/m1/s1
InChIKeyCFFXCGKLJMHXPL-LJQANCHMSA-N
XLogP5.78
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 59395079) is (2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is O=C(Nc1cc(O)c(C2CCCC2)cc1C(F)(F)F)[C@H]1CNc2cc(OC(F)(F)F)ccc2O1.
What is the InChIKey of (2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is CFFXCGKLJMHXPL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20F6N2O4/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)/t19-/m1/s1.
What are the key properties of (2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
(2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 490.40 g/mol, XLogP of 5.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 59395079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).