(2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride

C17H24ClF3N2O3 — CID 120796477

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride
SMILESCCC(CNC(=O)[C@@H]1CC[C@H](CN)O1)Oc1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C17H23F3N2O3.ClH/c1-2-11(10-22-16(23)15-8-7-12(9-21)25-15)24-14-6-4-3-5-13(14)17(18,19)20;/h3-6,11-12,15H,2,7-10,21H2,1H3,(H,22,23);1H/t11?,12-,15+;/m1./s1
InChIKeyQIPJYYIVOCHIRW-JPLIORJJSA-N
MW396.84 g/mol
LogP2.91
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120796477) has the molecular formula C17H24ClF3N2O3 and a molecular weight of 396.84 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120796477
Molecular FormulaC17H24ClF3N2O3
Molecular Weight396.84 g/mol
Exact Mass396.14
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride
SMILESCCC(CNC(=O)[C@@H]1CC[C@H](CN)O1)Oc1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C17H23F3N2O3.ClH/c1-2-11(10-22-16(23)15-8-7-12(9-21)25-15)24-14-6-4-3-5-13(14)17(18,19)20;/h3-6,11-12,15H,2,7-10,21H2,1H3,(H,22,23);1H/t11?,12-,15+;/m1./s1
InChIKeyQIPJYYIVOCHIRW-JPLIORJJSA-N
XLogP2.91
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride 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

N-[(2S)-2-[2-(trifluoromethyl)phenoxy]butyl]oxane-4-carboxamide
CID 97016575
(2R)-5-oxo-N-[(2R)-2-[2-(trifluoromethyl)phenoxy]butyl]pyrrolidine-2-carboxamide
CID 97018652
N-[2-[2-(trifluoromethyl)phenoxy]butyl]pyrrolidine-2-carboxamide
CID 119344757
(2S,5R)-5-(aminomethyl)-N-[4-[2-(trifluoromethyl)phenoxy]phenyl]oxolane-2-carboxamide
CID 120790256
N-[2-[2-(trifluoromethyl)phenoxy]butyl]-1,3-thiazolidine-4-carboxamide
CID 119344747
5-[[2-(trifluoromethyl)phenoxy]methyl]oxolane-2-carbohydrazide
CID 63576991
(2S,5R)-5-(aminomethyl)-N-(2-methoxy-2-phenylethyl)oxolane-2-carboxamide;hydrochloride
CID 120785607
(2S,5R)-5-(aminomethyl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120793169
(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride
CID 120796193
(2S)-2-amino-4-methylsulfanyl-N-[2-[2-(trifluoromethyl)phenoxy]butyl]butanamide;hydrochloride
CID 119344754
(2S,5R)-5-(aminomethyl)-N-[2-(2-methoxyphenyl)propan-2-yl]oxolane-2-carboxamide
CID 120792004
(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)propyl]oxolane-2-carboxamide
CID 120789856

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride (CID 120796477) is (2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride is CCC(CNC(=O)[C@@H]1CC[C@H](CN)O1)Oc1ccccc1C(F)(F)F.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is QIPJYYIVOCHIRW-JPLIORJJSA-N. The full InChI is InChI=1S/C17H23F3N2O3.ClH/c1-2-11(10-22-16(23)15-8-7-12(9-21)25-15)24-14-6-4-3-5-13(14)17(18,19)20;/h3-6,11-12,15H,2,7-10,21H2,1H3,(H,22,23);1H/t11?,12-,15+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 396.84 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-[2-(trifluoromethyl)phenoxy]butyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120796477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).