(2R)-N-[(6-chloro-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

C23H20ClF3N2O4 — CID 70009418

IUPAC(2R)-N-[(6-chloro-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(Cl)ccc43)C(=O)[C@@H](O)C(F)(F)F)cc12
InChIInChI=1S/C23H20ClF3N2O4/c1-12-19-10-16(6-8-18(19)22(32)33-28-12)29(21(31)20(30)23(25,26)27)11-14-4-2-3-13-9-15(24)5-7-17(13)14/h5-10,14,20,30H,2-4,11H2,1H3/t14?,20-/m1/s1
InChIKeyWECIIEFTUGFKJF-YBMSBYLISA-N
MW480.87 g/mol
LogP4.53
Rot. Bonds4

About (2R)-N-[(6-chloro-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-chloro-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 70009418) has the molecular formula C23H20ClF3N2O4 and a molecular weight of 480.87 g/mol. Its IUPAC name is (2R)-N-[(6-chloro-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-chloro-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 CID70009418
Molecular FormulaC23H20ClF3N2O4
Molecular Weight480.87 g/mol
Exact Mass480.11
IUPAC Name(2R)-N-[(6-chloro-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(Cl)ccc43)C(=O)[C@@H](O)C(F)(F)F)cc12
InChIInChI=1S/C23H20ClF3N2O4/c1-12-19-10-16(6-8-18(19)22(32)33-28-12)29(21(31)20(30)23(25,26)27)11-14-4-2-3-13-9-15(24)5-7-17(13)14/h5-10,14,20,30H,2-4,11H2,1H3/t14?,20-/m1/s1
InChIKeyWECIIEFTUGFKJF-YBMSBYLISA-N
XLogP4.53
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(6-chloro-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-chloro-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-chloro-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 70009418) is (2R)-N-[(6-chloro-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-chloro-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-chloro-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(Cl)ccc43)C(=O)[C@@H](O)C(F)(F)F)cc12.
What is the InChIKey of (2R)-N-[(6-chloro-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 WECIIEFTUGFKJF-YBMSBYLISA-N. The full InChI is InChI=1S/C23H20ClF3N2O4/c1-12-19-10-16(6-8-18(19)22(32)33-28-12)29(21(31)20(30)23(25,26)27)11-14-4-2-3-13-9-15(24)5-7-17(13)14/h5-10,14,20,30H,2-4,11H2,1H3/t14?,20-/m1/s1.
What are the key properties of (2R)-N-[(6-chloro-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-chloro-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 480.87 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(6-chloro-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 70009418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).