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

C22H20F3N3O3 — CID 46837010

IUPAC6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESN#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1C(F)(F)F)O2
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)15-8-14(13-3-1-2-4-13)18(29)9-16(15)28-21(30)20-11-27-17-7-12(10-26)5-6-19(17)31-20/h5-9,13,20,27,29H,1-4,11H2,(H,28,30)
InChIKeyROJYWWDEVXDNBK-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.75
Rot. Bonds3

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

6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 46837010) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID46837010
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESN#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1C(F)(F)F)O2
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)15-8-14(13-3-1-2-4-13)18(29)9-16(15)28-21(30)20-11-27-17-7-12(10-26)5-6-19(17)31-20/h5-9,13,20,27,29H,1-4,11H2,(H,28,30)
InChIKeyROJYWWDEVXDNBK-UHFFFAOYSA-N
XLogP4.75
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 46837010) is 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is N#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1C(F)(F)F)O2.
What is the InChIKey of 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is ROJYWWDEVXDNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-22(24,25)15-8-14(13-3-1-2-4-13)18(29)9-16(15)28-21(30)20-11-27-17-7-12(10-26)5-6-19(17)31-20/h5-9,13,20,27,29H,1-4,11H2,(H,28,30).
What are the key properties of 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 431.41 g/mol, XLogP of 4.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46837010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).