(2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide

C16H18F6N2O3 — CID 157459336

IUPAC(2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide
SMILESCOC[C@@H](N)C(=O)NCC(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F6N2O3/c1-27-8-13(23)14(26)24-7-12(25)3-2-9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-6,13H,2-3,7-8,23H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeyLLJBDZPDYNLPFL-CYBMUJFWSA-N
MW400.32 g/mol
LogP2.32
Rot. Bonds8

About (2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide

(2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide (PubChem CID 157459336) has the molecular formula C16H18F6N2O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide
PubChem CID157459336
Molecular FormulaC16H18F6N2O3
Molecular Weight400.32 g/mol
Exact Mass400.12
IUPAC Name(2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide
SMILESCOC[C@@H](N)C(=O)NCC(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F6N2O3/c1-27-8-13(23)14(26)24-7-12(25)3-2-9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-6,13H,2-3,7-8,23H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeyLLJBDZPDYNLPFL-CYBMUJFWSA-N
XLogP2.32
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-3-methoxypropanamide
CID 118661025
(2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
CID 71731531
2-amino-3-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120993277
(2R)-2-amino-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 54757279
2-amino-3-methoxy-N-(2-methylprop-2-enyl)propanamide
CID 114617067
2-amino-3-methoxy-N-[(2,4,6-trimethylphenyl)methyl]propanamide
CID 120985346
2-amino-3-methoxy-N-[(2,4,6-trimethylphenyl)methyl]propanamide;hydrochloride
CID 120985345
3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid
CID 81088349
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 166182708
2-amino-3-methoxy-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 120988650
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
2-amino-N-[2-(3-fluorophenyl)-2-methylpropyl]-3-methoxypropanamide
CID 120990280

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide?
The IUPAC name of (2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide (CID 157459336) is (2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide.
What is the SMILES notation for (2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide?
The canonical SMILES for (2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide is COC[C@@H](N)C(=O)NCC(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide?
The InChIKey is LLJBDZPDYNLPFL-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18F6N2O3/c1-27-8-13(23)14(26)24-7-12(25)3-2-9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-6,13H,2-3,7-8,23H2,1H3,(H,24,26)/t13-/m1/s1.
What are the key properties of (2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide?
(2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide has a molecular weight of 400.32 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxobutyl]-3-methoxypropanamide is sourced from PubChem (CID 157459336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).