N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride

C30H33ClF3N3O2 — CID 118411675

IUPACN-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(NC(CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H32F3N3O2.ClH/c31-30(32,33)24-16-14-23(15-17-24)28(37)36-26(29(38)35-20-21-9-3-1-4-10-21)13-7-8-18-34-27-19-25(27)22-11-5-2-6-12-22;/h1-6,9-12,14-17,25-27,34H,7-8,13,18-20H2,(H,35,38)(H,36,37);1H/t25-,26?,27+;/m0./s1
InChIKeyFYCGUDXZXGLYOI-UYNIGDKGSA-N
MW560.06 g/mol
LogP5.86
Rot. Bonds12

About N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride

N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 118411675) has the molecular formula C30H33ClF3N3O2 and a molecular weight of 560.06 g/mol. Its IUPAC name is N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride
PubChem CID118411675
Molecular FormulaC30H33ClF3N3O2
Molecular Weight560.06 g/mol
Exact Mass559.22
IUPAC NameN-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(NC(CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H32F3N3O2.ClH/c31-30(32,33)24-16-14-23(15-17-24)28(37)36-26(29(38)35-20-21-9-3-1-4-10-21)13-7-8-18-34-27-19-25(27)22-11-5-2-6-12-22;/h1-6,9-12,14-17,25-27,34H,7-8,13,18-20H2,(H,35,38)(H,36,37);1H/t25-,26?,27+;/m0./s1
InChIKeyFYCGUDXZXGLYOI-UYNIGDKGSA-N
XLogP5.86
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.06
LogP ≤ 55.86
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

N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
CID 118411687
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
CID 118411699
1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide
CID 90195721
tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate
CID 118411594
2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide
CID 118411694
2-amino-N-benzyl-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide
CID 74538696
tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate
CID 118899217
N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide
CID 118423036
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 6723660
N-[(2S)-3-hydroxy-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 6724169
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride (CID 118411675) is N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride is Cl.O=C(NC(CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is FYCGUDXZXGLYOI-UYNIGDKGSA-N. The full InChI is InChI=1S/C30H32F3N3O2.ClH/c31-30(32,33)24-16-14-23(15-17-24)28(37)36-26(29(38)35-20-21-9-3-1-4-10-21)13-7-8-18-34-27-19-25(27)22-11-5-2-6-12-22;/h1-6,9-12,14-17,25-27,34H,7-8,13,18-20H2,(H,35,38)(H,36,37);1H/t25-,26?,27+;/m0./s1.
What are the key properties of N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride?
N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 560.06 g/mol, XLogP of 5.86, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 118411675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).