(2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide

C15H18F6N2O — CID 71731531

IUPAC(2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H18F6N2O/c1-8(2)3-12(22)13(24)23-7-9-4-10(14(16,17)18)6-11(5-9)15(19,20)21/h4-6,8,12H,3,7,22H2,1-2H3,(H,23,24)/t12-/m0/s1
InChIKeyZHYOECFDLINOOE-LBPRGKRZSA-N
MW356.31 g/mol
LogP3.71
Rot. Bonds5

About (2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide

(2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide (PubChem CID 71731531) has the molecular formula C15H18F6N2O and a molecular weight of 356.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
PubChem CID71731531
Molecular FormulaC15H18F6N2O
Molecular Weight356.31 g/mol
Exact Mass356.13
IUPAC Name(2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H18F6N2O/c1-8(2)3-12(22)13(24)23-7-9-4-10(14(16,17)18)6-11(5-9)15(19,20)21/h4-6,8,12H,3,7,22H2,1-2H3,(H,23,24)/t12-/m0/s1
InChIKeyZHYOECFDLINOOE-LBPRGKRZSA-N
XLogP3.71
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 103630266
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-2-(methylamino)butanamide
CID 90256548
(2S)-2-amino-N-[(4-tert-butylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119707445
(2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanamide
CID 119701662
(2R)-2-amino-N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-3-methoxypropanamide
CID 118661025
(2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride
CID 119699251
2-amino-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 43107780
2-amino-N-[(4-bromophenyl)methyl]-4-methylpentanamide
CID 60731482
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 65491406
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 166182708
(2S)-2-amino-4-methyl-N-(1H-pyrrol-3-ylmethyl)pentanamide
CID 106384795

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide (CID 71731531) is (2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide?
The InChIKey is ZHYOECFDLINOOE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18F6N2O/c1-8(2)3-12(22)13(24)23-7-9-4-10(14(16,17)18)6-11(5-9)15(19,20)21/h4-6,8,12H,3,7,22H2,1-2H3,(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide?
(2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide has a molecular weight of 356.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide is sourced from PubChem (CID 71731531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).