(2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide

C15H21F3N2O3 — CID 119283499

IUPAC(2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide
SMILESCOc1cc(CNC(=O)[C@@H](N)C(C)C)ccc1OCC(F)(F)F
InChIInChI=1S/C15H21F3N2O3/c1-9(2)13(19)14(21)20-7-10-4-5-11(12(6-10)22-3)23-8-15(16,17)18/h4-6,9,13H,7-8,19H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyIXUHESIQAUQOCV-ZDUSSCGKSA-N
MW334.34 g/mol
LogP2.24
Rot. Bonds7

About (2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide

(2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide (PubChem CID 119283499) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide
PubChem CID119283499
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name(2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide
SMILESCOc1cc(CNC(=O)[C@@H](N)C(C)C)ccc1OCC(F)(F)F
InChIInChI=1S/C15H21F3N2O3/c1-9(2)13(19)14(21)20-7-10-4-5-11(12(6-10)22-3)23-8-15(16,17)18/h4-6,9,13H,7-8,19H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyIXUHESIQAUQOCV-ZDUSSCGKSA-N
XLogP2.24
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide
CID 119858639
2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 65173485
3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 138995261
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119284589
2-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119690822
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
(2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide
CID 54099212
[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 16776854
N-methoxy-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 47091604
2-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpentanamide
CID 119730114
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 47091557

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide (CID 119283499) is (2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide is COc1cc(CNC(=O)[C@@H](N)C(C)C)ccc1OCC(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide?
The InChIKey is IXUHESIQAUQOCV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21F3N2O3/c1-9(2)13(19)14(21)20-7-10-4-5-11(12(6-10)22-3)23-8-15(16,17)18/h4-6,9,13H,7-8,19H2,1-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide?
(2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide has a molecular weight of 334.34 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 119283499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).