(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide

C15H22F3N3O — CID 70317414

IUPAC(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
SMILESCC(C)C[C@H](NC(c1ccccc1)C(F)(F)F)C(=O)NCN
InChIInChI=1S/C15H22F3N3O/c1-10(2)8-12(14(22)20-9-19)21-13(15(16,17)18)11-6-4-3-5-7-11/h3-7,10,12-13,21H,8-9,19H2,1-2H3,(H,20,22)/t12-,13?/m0/s1
InChIKeyJENXEHVILCKZFF-UEWDXFNNSA-N
MW317.36 g/mol
LogP2.33
Rot. Bonds7

About (2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide

(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide (PubChem CID 70317414) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is (2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
PubChem CID70317414
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Name(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
SMILESCC(C)C[C@H](NC(c1ccccc1)C(F)(F)F)C(=O)NCN
InChIInChI=1S/C15H22F3N3O/c1-10(2)8-12(14(22)20-9-19)21-13(15(16,17)18)11-6-4-3-5-7-11/h3-7,10,12-13,21H,8-9,19H2,1-2H3,(H,20,22)/t12-,13?/m0/s1
InChIKeyJENXEHVILCKZFF-UEWDXFNNSA-N
XLogP2.33
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
(2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 23648305
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methylpropanoyl)phenyl]ethyl]amino]pentanamide
CID 87345360
methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate
CID 87345858
(2S)-N-[cyano(phenyl)methyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 15985697
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-propan-2-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152443
N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 74078084
(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345649
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-ethylsulfonylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 87345511
4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide;propan-1-ol
CID 143876369
(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide
CID 69255614

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide?
The IUPAC name of (2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide (CID 70317414) is (2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide.
What is the SMILES notation for (2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide?
The canonical SMILES for (2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide is CC(C)C[C@H](NC(c1ccccc1)C(F)(F)F)C(=O)NCN.
What is the InChIKey of (2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide?
The InChIKey is JENXEHVILCKZFF-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-10(2)8-12(14(22)20-9-19)21-13(15(16,17)18)11-6-4-3-5-7-11/h3-7,10,12-13,21H,8-9,19H2,1-2H3,(H,20,22)/t12-,13?/m0/s1.
What are the key properties of (2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide?
(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide has a molecular weight of 317.36 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide is sourced from PubChem (CID 70317414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).