(2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide

C18H25F3N2O3 — CID 120789020

IUPAC(2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide
SMILESCc1cc(CN(C)C(=O)[C@@H]2CC[C@H](CN)O2)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C18H25F3N2O3/c1-11-6-13(7-12(2)16(11)25-10-18(19,20)21)9-23(3)17(24)15-5-4-14(8-22)26-15/h6-7,14-15H,4-5,8-10,22H2,1-3H3/t14-,15+/m1/s1
InChIKeyOBINHCAXMIHQFA-CABCVRRESA-N
MW374.40 g/mol
LogP2.71
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide (PubChem CID 120789020) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide
PubChem CID120789020
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide
SMILESCc1cc(CN(C)C(=O)[C@@H]2CC[C@H](CN)O2)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C18H25F3N2O3/c1-11-6-13(7-12(2)16(11)25-10-18(19,20)21)9-23(3)17(24)15-5-4-14(8-22)26-15/h6-7,14-15H,4-5,8-10,22H2,1-3H3/t14-,15+/m1/s1
InChIKeyOBINHCAXMIHQFA-CABCVRRESA-N
XLogP2.71
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide
CID 124588743
(2S,5R)-5-(aminomethyl)-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 120786862
(2S,4S)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
CID 120624510
(2S,5R)-5-(aminomethyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120796619
(2S,5R)-5-(aminomethyl)-N-[(3-fluorophenyl)methyl]-N-methyloxolane-2-carboxamide
CID 120783700
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride
CID 119740725
4-amino-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylbenzamide
CID 119740716
N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-2-pyrrolidin-2-ylacetamide
CID 119740738
N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119740719
(2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide
CID 120794534
2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 119740731
(2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120786657

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide (CID 120789020) is (2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide is Cc1cc(CN(C)C(=O)[C@@H]2CC[C@H](CN)O2)cc(C)c1OCC(F)(F)F.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide?
The InChIKey is OBINHCAXMIHQFA-CABCVRRESA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-11-6-13(7-12(2)16(11)25-10-18(19,20)21)9-23(3)17(24)15-5-4-14(8-22)26-15/h6-7,14-15H,4-5,8-10,22H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 120789020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).