(3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

C14H18F3NO4 — CID 9082453

IUPAC(3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
SMILESCOc1ccc(CNC(=O)C[C@@](C)(O)C(F)(F)F)cc1OC
InChIInChI=1S/C14H18F3NO4/c1-13(20,14(15,16)17)7-12(19)18-8-9-4-5-10(21-2)11(6-9)22-3/h4-6,20H,7-8H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyQWCJSQGMSDZQCX-CYBMUJFWSA-N
MW321.30 g/mol
LogP2.02
Rot. Bonds6

About (3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

(3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (PubChem CID 9082453) has the molecular formula C14H18F3NO4 and a molecular weight of 321.30 g/mol. Its IUPAC name is (3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
PubChem CID9082453
Molecular FormulaC14H18F3NO4
Molecular Weight321.30 g/mol
Exact Mass321.12
IUPAC Name(3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
SMILESCOc1ccc(CNC(=O)C[C@@](C)(O)C(F)(F)F)cc1OC
InChIInChI=1S/C14H18F3NO4/c1-13(20,14(15,16)17)7-12(19)18-8-9-4-5-10(21-2)11(6-9)22-3/h4-6,20H,7-8H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyQWCJSQGMSDZQCX-CYBMUJFWSA-N
XLogP2.02
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052353
(3R)-4,4,4-trifluoro-3-hydroxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-phenylbutanamide
CID 41047748
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129
2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 65173485
2-[3,5-bis(trifluoromethyl)phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 16526066
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
N-[4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 51338440
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 60836849

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The IUPAC name of (3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (CID 9082453) is (3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.
What is the SMILES notation for (3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The canonical SMILES for (3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is COc1ccc(CNC(=O)C[C@@](C)(O)C(F)(F)F)cc1OC.
What is the InChIKey of (3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The InChIKey is QWCJSQGMSDZQCX-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18F3NO4/c1-13(20,14(15,16)17)7-12(19)18-8-9-4-5-10(21-2)11(6-9)22-3/h4-6,20H,7-8H2,1-3H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide has a molecular weight of 321.30 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3,4-dimethoxyphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 9082453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).