N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid

C27H27F3N2O3 — CID 118305002

IUPACN-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CNC1CC1c1ccc(C(=O)NCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N2O.C2HF3O2/c1-18-7-5-6-10-22(18)17-26-24-15-23(24)20-11-13-21(14-12-20)25(28)27-16-19-8-3-2-4-9-19;3-2(4,5)1(6)7/h2-14,23-24,26H,15-17H2,1H3,(H,27,28);(H,6,7)
InChIKeyFWXXWIJNHYRJMT-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.20
Rot. Bonds7

About N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid

N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 118305002) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID118305002
Molecular FormulaC27H27F3N2O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC NameN-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CNC1CC1c1ccc(C(=O)NCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N2O.C2HF3O2/c1-18-7-5-6-10-22(18)17-26-24-15-23(24)20-11-13-21(14-12-20)25(28)27-16-19-8-3-2-4-9-19;3-2(4,5)1(6)7/h2-14,23-24,26H,15-17H2,1H3,(H,27,28);(H,6,7)
InChIKeyFWXXWIJNHYRJMT-UHFFFAOYSA-N
XLogP5.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
CID 118304923
[2-(benzylcarbamoyl)-5-[2-[(2-methylphenyl)methylamino]cyclopropyl]phenyl] 2,2,2-trifluoroacetate
CID 140688620
4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide
CID 174857950
N-benzyl-4-[2-(2-phenylethylamino)cyclopropyl]benzamide
CID 118304730
N-benzyl-4-[2-[(2-chloro-5-cyanophenyl)methylamino]cyclopropyl]benzamide
CID 118305141
N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide
CID 118304504
4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
CID 118304252
4-N-[(2-methylphenyl)methyl]-1-N-(3-phenylpropyl)benzene-1,4-dicarboxamide
CID 109046799
N-benzyl-2,2,2-trifluoro-N-[4-[2-[(4-methylphenyl)methylamino]cyclopropyl]phenyl]acetamide
CID 118304996
N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 118411675
N-benzyl-4-[(1S,2R)-2-pyrrolidin-1-ylcyclopropyl]benzamide
CID 118304057
N-hydroxy-4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 175752167

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid (CID 118305002) is N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid is Cc1ccccc1CNC1CC1c1ccc(C(=O)NCc2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FWXXWIJNHYRJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O.C2HF3O2/c1-18-7-5-6-10-22(18)17-26-24-15-23(24)20-11-13-21(14-12-20)25(28)27-16-19-8-3-2-4-9-19;3-2(4,5)1(6)7/h2-14,23-24,26H,15-17H2,1H3,(H,27,28);(H,6,7).
What are the key properties of N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid?
N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 484.52 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118305002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).