2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide

C23H28F3N3O — CID 118411694

IUPAC2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide
SMILESNC(CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H28F3N3O/c24-23(25,26)18-10-6-7-16(13-18)15-29-22(30)20(27)11-4-5-12-28-21-14-19(21)17-8-2-1-3-9-17/h1-3,6-10,13,19-21,28H,4-5,11-12,14-15,27H2,(H,29,30)/t19-,20?,21+/m0/s1
InChIKeyGHZIYOHPQXGDEF-SIGULFFNSA-N
MW419.49 g/mol
LogP3.96
Rot. Bonds10

About 2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide

2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide (PubChem CID 118411694) has the molecular formula C23H28F3N3O and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide.

Molecular Properties

Compound Name2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide
PubChem CID118411694
Molecular FormulaC23H28F3N3O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide
SMILESNC(CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H28F3N3O/c24-23(25,26)18-10-6-7-16(13-18)15-29-22(30)20(27)11-4-5-12-28-21-14-19(21)17-8-2-1-3-9-17/h1-3,6-10,13,19-21,28H,4-5,11-12,14-15,27H2,(H,29,30)/t19-,20?,21+/m0/s1
InChIKeyGHZIYOHPQXGDEF-SIGULFFNSA-N
XLogP3.96
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-benzyl-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide
CID 74538696
2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride
CID 118411559
2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride
CID 118411668
N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 118411675
N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
CID 118411687
tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate
CID 118899217
tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate
CID 118411594
5-[[(1R,2S)-2-phenylcyclopropyl]amino]pentanamide;hydrochloride
CID 67115781
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate
CID 118411707
2-amino-N-[(1S,2R)-2-phenylcyclopropyl]hexanamide
CID 131862373
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide?
The IUPAC name of 2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide (CID 118411694) is 2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide.
What is the SMILES notation for 2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide?
The canonical SMILES for 2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide is NC(CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide?
The InChIKey is GHZIYOHPQXGDEF-SIGULFFNSA-N. The full InChI is InChI=1S/C23H28F3N3O/c24-23(25,26)18-10-6-7-16(13-18)15-29-22(30)20(27)11-4-5-12-28-21-14-19(21)17-8-2-1-3-9-17/h1-3,6-10,13,19-21,28H,4-5,11-12,14-15,27H2,(H,29,30)/t19-,20?,21+/m0/s1.
What are the key properties of 2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide?
2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide has a molecular weight of 419.49 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide is sourced from PubChem (CID 118411694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).