(2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride

C16H24ClF3N2O2 — CID 119699251

IUPAC(2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCc1ccc(COCC(F)(F)F)cc1.Cl
InChIInChI=1S/C16H23F3N2O2.ClH/c1-11(2)7-14(20)15(22)21-8-12-3-5-13(6-4-12)9-23-10-16(17,18)19;/h3-6,11,14H,7-10,20H2,1-2H3,(H,21,22);1H/t14-;/m0./s1
InChIKeyRVANKYQKAJIEEY-UQKRIMTDSA-N
MW368.83 g/mol
LogP3.18
Rot. Bonds8

About (2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride

(2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride (PubChem CID 119699251) has the molecular formula C16H24ClF3N2O2 and a molecular weight of 368.83 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride
PubChem CID119699251
Molecular FormulaC16H24ClF3N2O2
Molecular Weight368.83 g/mol
Exact Mass368.15
IUPAC Name(2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCc1ccc(COCC(F)(F)F)cc1.Cl
InChIInChI=1S/C16H23F3N2O2.ClH/c1-11(2)7-14(20)15(22)21-8-12-3-5-13(6-4-12)9-23-10-16(17,18)19;/h3-6,11,14H,7-10,20H2,1-2H3,(H,21,22);1H/t14-;/m0./s1
InChIKeyRVANKYQKAJIEEY-UQKRIMTDSA-N
XLogP3.18
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.83
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanamide
CID 119701662
(2R)-2-amino-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 103630266
(2S)-2-amino-N-[(4-tert-butylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119707445
3-amino-2-methyl-3-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 119699216
(2S)-2-amino-4-methyl-N-[(4-phenylmethoxyphenyl)methyl]pentanamide;hydrochloride
CID 119712185
2-amino-3-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120993277
2-amino-N-[(4-bromophenyl)methyl]-4-methylpentanamide
CID 60731482
(2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
CID 71731531
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-4-methylpentanamide
CID 104903275
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119277641
2-amino-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 43107780
(2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide
CID 61177955

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride (CID 119699251) is (2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)NCc1ccc(COCC(F)(F)F)cc1.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride?
The InChIKey is RVANKYQKAJIEEY-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H23F3N2O2.ClH/c1-11(2)7-14(20)15(22)21-8-12-3-5-13(6-4-12)9-23-10-16(17,18)19;/h3-6,11,14H,7-10,20H2,1-2H3,(H,21,22);1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride?
(2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride has a molecular weight of 368.83 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride is sourced from PubChem (CID 119699251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).