trans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C20H27F3N2O3 — CID 167936605

IUPACtrans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC[C@@H]1C[C@@H]1C(=O)N(Cc1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O.C2HF3O2/c19-12-15-11-17(15)18(21)20(16-9-5-2-6-10-16)13-14-7-3-1-4-8-14;3-2(4,5)1(6)7/h1,3-4,7-8,15-17H,2,5-6,9-13,19H2;(H,6,7)/t15-,17-;/m0./s1
InChIKeyXZMNENMKTNGESJ-NBLXOJGSSA-N
MW400.44 g/mol
LogP3.58
Rot. Bonds5

About trans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

trans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167936605) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is trans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167936605
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Nametrans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC[C@@H]1C[C@@H]1C(=O)N(Cc1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O.C2HF3O2/c19-12-15-11-17(15)18(21)20(16-9-5-2-6-10-16)13-14-7-3-1-4-8-14;3-2(4,5)1(6)7/h1,3-4,7-8,15-17H,2,5-6,9-13,19H2;(H,6,7)/t15-,17-;/m0./s1
InChIKeyXZMNENMKTNGESJ-NBLXOJGSSA-N
XLogP3.58
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-benzyl-N-cycloheptylpropanamide
CID 39373340
(2R)-2-amino-N-benzyl-N-cyclohexylpropanamide;hydrochloride
CID 119042549
[(1S,2S)-2-aminocyclohexyl]-benzylcarbamic acid
CID 91447786
N-benzyl-N-(trifluoromethyl)cyclohexanamine
CID 175316581
N-cyclohexyl-2,2,2-trifluoro-N-(2-phenylethyl)acetamide
CID 563302
2-(aminomethyl)-N-benzyl-N-cyclopropyl-4,4-dimethylpentanamide
CID 107471215
7-amino-N-benzyl-N-cyclohexylheptanamide
CID 119729560
benzyl-[(1R,3S)-3-fluorocyclopentyl]carbamic acid
CID 175352896
cis-(1R,3R)-3-benzylcyclohexan-1-amine;2,2,2-trifluoroacetic acid
CID 174225094
N-benzyl-N-cyclopropylpiperidine-2-carboxamide
CID 43579225
2-amino-N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]cyclopropane-1-carboxamide
CID 114997619
N,N-dibenzylcyclohexanecarboxamide
CID 1371794

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of trans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 167936605) is trans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for trans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for trans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is NC[C@@H]1C[C@@H]1C(=O)N(Cc1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of trans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XZMNENMKTNGESJ-NBLXOJGSSA-N. The full InChI is InChI=1S/C18H26N2O.C2HF3O2/c19-12-15-11-17(15)18(21)20(16-9-5-2-6-10-16)13-14-7-3-1-4-8-14;3-2(4,5)1(6)7/h1,3-4,7-8,15-17H,2,5-6,9-13,19H2;(H,6,7)/t15-,17-;/m0./s1.
What are the key properties of trans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
trans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 400.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-(aminomethyl)-N-benzyl-N-cyclohexylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167936605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).