(2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide

C17H26F3N3O — CID 58834443

IUPAC(2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide
SMILESCC(C)[C@H](CNC(=O)[C@@H](N)C(C)C)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H26F3N3O/c1-10(2)14(9-22-16(24)15(21)11(3)4)23-13-7-5-12(6-8-13)17(18,19)20/h5-8,10-11,14-15,23H,9,21H2,1-4H3,(H,22,24)/t14-,15-/m0/s1
InChIKeyFRCBCGZXBDWPFG-GJZGRUSLSA-N
MW345.41 g/mol
LogP3.24
Rot. Bonds7

About (2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide

(2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide (PubChem CID 58834443) has the molecular formula C17H26F3N3O and a molecular weight of 345.41 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide
PubChem CID58834443
Molecular FormulaC17H26F3N3O
Molecular Weight345.41 g/mol
Exact Mass345.20
IUPAC Name(2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide
SMILESCC(C)[C@H](CNC(=O)[C@@H](N)C(C)C)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H26F3N3O/c1-10(2)14(9-22-16(24)15(21)11(3)4)23-13-7-5-12(6-8-13)17(18,19)20/h5-8,10-11,14-15,23H,9,21H2,1-4H3,(H,22,24)/t14-,15-/m0/s1
InChIKeyFRCBCGZXBDWPFG-GJZGRUSLSA-N
XLogP3.24
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide
CID 58834495
N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
CID 23160674
4-(trifluoromethyl)-N-(2,5,5-trimethylhexan-3-yl)aniline
CID 59205123
(3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile
CID 66968951
1-(2-aminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63732530
(2S,3S)-2-amino-3-methyl-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 42313687
1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(1H-indol-3-yl)-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-2-oxoacetamide
CID 160534604
(2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide
CID 70311839
(2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride
CID 119304985
N-[(3S)-4-methyl-3-[4-(trifluoromethyl)anilino]pentyl]-2-thiophen-2-ylacetamide
CID 58834472
N-tert-butyl-2-[4-(trifluoromethyl)anilino]propanamide
CID 43087018
2-[4-(trifluoromethyl)anilino]butanamide
CID 55130262

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide (CID 58834443) is (2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide is CC(C)[C@H](CNC(=O)[C@@H](N)C(C)C)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide?
The InChIKey is FRCBCGZXBDWPFG-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H26F3N3O/c1-10(2)14(9-22-16(24)15(21)11(3)4)23-13-7-5-12(6-8-13)17(18,19)20/h5-8,10-11,14-15,23H,9,21H2,1-4H3,(H,22,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide?
(2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide has a molecular weight of 345.41 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide is sourced from PubChem (CID 58834443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).