(2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide

C18H25F3N2O2 — CID 120791690

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide
SMILESCC(C)CC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H25F3N2O2/c1-11(2)8-15(12-4-3-5-13(9-12)18(19,20)21)23-17(24)16-7-6-14(10-22)25-16/h3-5,9,11,14-16H,6-8,10,22H2,1-2H3,(H,23,24)/t14-,15?,16+/m1/s1
InChIKeyBVQGAOGUADSRID-TUOGLVOQSA-N
MW358.40 g/mol
LogP3.42
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide (PubChem CID 120791690) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide
PubChem CID120791690
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide
SMILESCC(C)CC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H25F3N2O2/c1-11(2)8-15(12-4-3-5-13(9-12)18(19,20)21)23-17(24)16-7-6-14(10-22)25-16/h3-5,9,11,14-16H,6-8,10,22H2,1-2H3,(H,23,24)/t14-,15?,16+/m1/s1
InChIKeyBVQGAOGUADSRID-TUOGLVOQSA-N
XLogP3.42
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide
CID 120794616
3-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]cyclopentane-1-carboxamide;hydrochloride
CID 119769323
(2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride
CID 119315304
2-(methylamino)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]acetamide;hydrochloride
CID 119769325
4-amino-3-methoxy-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]butanamide
CID 120591392
(2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120793755
(2S,5R)-5-(aminomethyl)-N-[3-methyl-1-(2-propoxyphenyl)butyl]oxolane-2-carboxamide
CID 120796178
(2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride
CID 120795105
(2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide
CID 120786152
(2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787079
(2S,5R)-5-(aminomethyl)-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]oxolane-2-carboxamide;hydrochloride
CID 120785325
(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propan-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120794223

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide (CID 120791690) is (2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide is CC(C)CC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide?
The InChIKey is BVQGAOGUADSRID-TUOGLVOQSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-11(2)8-15(12-4-3-5-13(9-12)18(19,20)21)23-17(24)16-7-6-14(10-22)25-16/h3-5,9,11,14-16H,6-8,10,22H2,1-2H3,(H,23,24)/t14-,15?,16+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide is sourced from PubChem (CID 120791690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).