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

C21H24ClF3N2O — CID 168861912

IUPAC(2S)-2-amino-N-chloro-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide
SMILESCCCC[C@H](N)C(=O)N(Cl)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H24ClF3N2O/c1-2-3-4-19(26)20(28)27(22)14-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)21(23,24)25/h5-12,19H,2-4,13-14,26H2,1H3/t19-/m0/s1
InChIKeyNKNXTASDHRVSII-IBGZPJMESA-N
MW412.88 g/mol
LogP5.41
Rot. Bonds8

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

(2S)-2-amino-N-chloro-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide (PubChem CID 168861912) has the molecular formula C21H24ClF3N2O and a molecular weight of 412.88 g/mol. Its IUPAC name is (2S)-2-amino-N-chloro-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-chloro-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide
PubChem CID168861912
Molecular FormulaC21H24ClF3N2O
Molecular Weight412.88 g/mol
Exact Mass412.15
IUPAC Name(2S)-2-amino-N-chloro-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide
SMILESCCCC[C@H](N)C(=O)N(Cl)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H24ClF3N2O/c1-2-3-4-19(26)20(28)27(22)14-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)21(23,24)25/h5-12,19H,2-4,13-14,26H2,1H3/t19-/m0/s1
InChIKeyNKNXTASDHRVSII-IBGZPJMESA-N
XLogP5.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide
CID 162721267
(2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride
CID 162721213
(2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide
CID 168861921
(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-amine
CID 146224491
(2R)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
CID 157198688
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
(2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 155548771
2-amino-N-(4-decoxyphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 158980737
2-amino-N-(4-methylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 25183857
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid
CID 142749390
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-chloro-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide?
The IUPAC name of (2S)-2-amino-N-chloro-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide (CID 168861912) is (2S)-2-amino-N-chloro-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide.
What is the SMILES notation for (2S)-2-amino-N-chloro-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide?
The canonical SMILES for (2S)-2-amino-N-chloro-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide is CCCC[C@H](N)C(=O)N(Cl)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-2-amino-N-chloro-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide?
The InChIKey is NKNXTASDHRVSII-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24ClF3N2O/c1-2-3-4-19(26)20(28)27(22)14-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)21(23,24)25/h5-12,19H,2-4,13-14,26H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-2-amino-N-chloro-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide?
(2S)-2-amino-N-chloro-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide has a molecular weight of 412.88 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-chloro-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide is sourced from PubChem (CID 168861912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).