(2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide

C24H20F3N3O4 — CID 70010577

IUPAC(2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
SMILESCc1noc(=O)c2ccc(N(CC3CCCc4cc(C#N)ccc43)C(=O)[C@@H](O)C(F)(F)F)cc12
InChIInChI=1S/C24H20F3N3O4/c1-13-20-10-17(6-8-19(20)23(33)34-29-13)30(22(32)21(31)24(25,26)27)12-16-4-2-3-15-9-14(11-28)5-7-18(15)16/h5-10,16,21,31H,2-4,12H2,1H3/t16?,21-/m1/s1
InChIKeyGPXBGHGSKTTXFP-CAWMZFRYSA-N
MW471.44 g/mol
LogP3.74
Rot. Bonds4

About (2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide

(2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (PubChem CID 70010577) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is (2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
PubChem CID70010577
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Name(2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
SMILESCc1noc(=O)c2ccc(N(CC3CCCc4cc(C#N)ccc43)C(=O)[C@@H](O)C(F)(F)F)cc12
InChIInChI=1S/C24H20F3N3O4/c1-13-20-10-17(6-8-19(20)23(33)34-29-13)30(22(32)21(31)24(25,26)27)12-16-4-2-3-15-9-14(11-28)5-7-18(15)16/h5-10,16,21,31H,2-4,12H2,1H3/t16?,21-/m1/s1
InChIKeyGPXBGHGSKTTXFP-CAWMZFRYSA-N
XLogP3.74
TPSA107.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The IUPAC name of (2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (CID 70010577) is (2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.
What is the SMILES notation for (2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The canonical SMILES for (2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is Cc1noc(=O)c2ccc(N(CC3CCCc4cc(C#N)ccc43)C(=O)[C@@H](O)C(F)(F)F)cc12.
What is the InChIKey of (2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The InChIKey is GPXBGHGSKTTXFP-CAWMZFRYSA-N. The full InChI is InChI=1S/C24H20F3N3O4/c1-13-20-10-17(6-8-19(20)23(33)34-29-13)30(22(32)21(31)24(25,26)27)12-16-4-2-3-15-9-14(11-28)5-7-18(15)16/h5-10,16,21,31H,2-4,12H2,1H3/t16?,21-/m1/s1.
What are the key properties of (2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
(2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide has a molecular weight of 471.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 70010577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).