(2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride

C21H26ClF3N2O — CID 162721213

IUPAC(2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride
SMILESCCCC[C@H](N)C(=O)NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.Cl
InChIInChI=1S/C21H25F3N2O.ClH/c1-2-3-4-19(25)20(27)26-14-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)21(22,23)24;/h5-12,19H,2-4,13-14,25H2,1H3,(H,26,27);1H/t19-;/m0./s1
InChIKeyNPGKJEKAVIGJKI-FYZYNONXSA-N
MW414.90 g/mol
LogP4.97
Rot. Bonds8

About (2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride

(2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride (PubChem CID 162721213) has the molecular formula C21H26ClF3N2O and a molecular weight of 414.90 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride
PubChem CID162721213
Molecular FormulaC21H26ClF3N2O
Molecular Weight414.90 g/mol
Exact Mass414.17
IUPAC Name(2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride
SMILESCCCC[C@H](N)C(=O)NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.Cl
InChIInChI=1S/C21H25F3N2O.ClH/c1-2-3-4-19(25)20(27)26-14-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)21(22,23)24;/h5-12,19H,2-4,13-14,25H2,1H3,(H,26,27);1H/t19-;/m0./s1
InChIKeyNPGKJEKAVIGJKI-FYZYNONXSA-N
XLogP4.97
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide
CID 162721267
(2S)-2-amino-N-chloro-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide
CID 168861912
(2S)-2-(methylamino)-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]butanamide
CID 162721230
(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-amine
CID 146224491
4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide
CID 173223113
(2S)-2-amino-N-(2-pyridin-4-ylethyl)pentanamide
CID 107568774
(2R)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
CID 157198688
(2S)-2-amino-N-butylhexanamide;hydrochloride
CID 86592163
4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 78768780
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
(2S)-2-amino-N-[2-(4-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119263958
2-amino-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pentanamide
CID 119338432

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride (CID 162721213) is (2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride is CCCC[C@H](N)C(=O)NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride?
The InChIKey is NPGKJEKAVIGJKI-FYZYNONXSA-N. The full InChI is InChI=1S/C21H25F3N2O.ClH/c1-2-3-4-19(25)20(27)26-14-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)21(22,23)24;/h5-12,19H,2-4,13-14,25H2,1H3,(H,26,27);1H/t19-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride?
(2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride has a molecular weight of 414.90 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride is sourced from PubChem (CID 162721213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).