(3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide

C16H22F3NO4 — CID 9084962

IUPAC(3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide
SMILESCOc1cc(C)c(CN(C)C(=O)C[C@@](C)(O)C(F)(F)F)cc1OC
InChIInChI=1S/C16H22F3NO4/c1-10-6-12(23-4)13(24-5)7-11(10)9-20(3)14(21)8-15(2,22)16(17,18)19/h6-7,22H,8-9H2,1-5H3/t15-/m1/s1
InChIKeyQYOMMRXNSVDAGQ-OAHLLOKOSA-N
MW349.35 g/mol
LogP2.67
Rot. Bonds6

About (3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide

(3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide (PubChem CID 9084962) has the molecular formula C16H22F3NO4 and a molecular weight of 349.35 g/mol. Its IUPAC name is (3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide
PubChem CID9084962
Molecular FormulaC16H22F3NO4
Molecular Weight349.35 g/mol
Exact Mass349.15
IUPAC Name(3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide
SMILESCOc1cc(C)c(CN(C)C(=O)C[C@@](C)(O)C(F)(F)F)cc1OC
InChIInChI=1S/C16H22F3NO4/c1-10-6-12(23-4)13(24-5)7-11(10)9-20(3)14(21)8-15(2,22)16(17,18)19/h6-7,22H,8-9H2,1-5H3/t15-/m1/s1
InChIKeyQYOMMRXNSVDAGQ-OAHLLOKOSA-N
XLogP2.67
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide with MolForge

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Related Compounds

2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 115151637
tert-butyl N-[3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9277344
tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 9277255
4-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559279
N-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-2-methylbutanamide
CID 87039821
3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
CID 115192794
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(3,5-dimethoxyphenyl)-N-methylpropanamide
CID 9084976
3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid
CID 120690589
[2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium
CID 8794302
2-(2,5-difluorophenyl)sulfanyl-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 9277264
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809788
3-(4-chlorophenoxy)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylpropanamide
CID 112826776

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide?
The IUPAC name of (3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide (CID 9084962) is (3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide.
What is the SMILES notation for (3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide?
The canonical SMILES for (3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide is COc1cc(C)c(CN(C)C(=O)C[C@@](C)(O)C(F)(F)F)cc1OC.
What is the InChIKey of (3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide?
The InChIKey is QYOMMRXNSVDAGQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22F3NO4/c1-10-6-12(23-4)13(24-5)7-11(10)9-20(3)14(21)8-15(2,22)16(17,18)19/h6-7,22H,8-9H2,1-5H3/t15-/m1/s1.
What are the key properties of (3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide?
(3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide has a molecular weight of 349.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide is sourced from PubChem (CID 9084962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).