(2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide

C20H22ClF3N2O2 — CID 168861921

IUPAC(2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide
SMILESCCCC[C@H](N)C(=O)N(Cl)Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H22ClF3N2O2/c1-2-3-4-18(25)19(27)26(21)13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)28-20(22,23)24/h5-12,18H,2-4,13,25H2,1H3/t18-/m0/s1
InChIKeyWSCOUTFNWZAUDF-SFHVURJKSA-N
MW414.86 g/mol
LogP5.25
Rot. Bonds8

About (2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide

(2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide (PubChem CID 168861921) has the molecular formula C20H22ClF3N2O2 and a molecular weight of 414.86 g/mol. Its IUPAC name is (2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide
PubChem CID168861921
Molecular FormulaC20H22ClF3N2O2
Molecular Weight414.86 g/mol
Exact Mass414.13
IUPAC Name(2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide
SMILESCCCC[C@H](N)C(=O)N(Cl)Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H22ClF3N2O2/c1-2-3-4-18(25)19(27)26(21)13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)28-20(22,23)24/h5-12,18H,2-4,13,25H2,1H3/t18-/m0/s1
InChIKeyWSCOUTFNWZAUDF-SFHVURJKSA-N
XLogP5.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.86
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]hexanamide
CID 103830978
2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66961321
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
2-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258868
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
(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
3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
CID 116593633
ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
CID 58008122
2-amino-N-methyl-2-(4-methylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 120667234
chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 142758189
butyl 4-(trifluoromethoxy)benzoate
CID 113220950

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide?
The IUPAC name of (2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide (CID 168861921) is (2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide.
What is the SMILES notation for (2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide?
The canonical SMILES for (2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide is CCCC[C@H](N)C(=O)N(Cl)Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide?
The InChIKey is WSCOUTFNWZAUDF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClF3N2O2/c1-2-3-4-18(25)19(27)26(21)13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)28-20(22,23)24/h5-12,18H,2-4,13,25H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide?
(2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide has a molecular weight of 414.86 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide is sourced from PubChem (CID 168861921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).