(2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride

C17H22ClF3N2O2 — CID 120786657

IUPAC(2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2CC2)O1
InChIInChI=1S/C17H21F3N2O2.ClH/c18-17(19,20)12-3-1-11(2-4-12)10-22(13-5-6-13)16(23)15-8-7-14(9-21)24-15;/h1-4,13-15H,5-10,21H2;1H/t14-,15+;/m1./s1
InChIKeyDWDSDRWOBQOUBT-LIOBNPLQSA-N
MW378.82 g/mol
LogP3.12
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120786657) has the molecular formula C17H22ClF3N2O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120786657
Molecular FormulaC17H22ClF3N2O2
Molecular Weight378.82 g/mol
Exact Mass378.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2CC2)O1
InChIInChI=1S/C17H21F3N2O2.ClH/c18-17(19,20)12-3-1-11(2-4-12)10-22(13-5-6-13)16(23)15-8-7-14(9-21)24-15;/h1-4,13-15H,5-10,21H2;1H/t14-,15+;/m1./s1
InChIKeyDWDSDRWOBQOUBT-LIOBNPLQSA-N
XLogP3.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N-cyclopropyloxolane-2-carboxamide
CID 120786668
(2S,5R)-5-(aminomethyl)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide
CID 120792352
N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxamide;hydrochloride
CID 119715128
(2S,5R)-5-(aminomethyl)-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 120786862
(2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[2-(3-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120793443
(2S,5R)-5-(aminomethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride
CID 120800683
(2S,5R)-5-(aminomethyl)-N-[(2-chlorophenyl)methyl]-N-cyclopentyloxolane-2-carboxamide
CID 120792350
(2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide
CID 120794534
(2S,5R)-5-(aminomethyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120796619
2-amino-N-cyclopropyl-3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 120985183
N-cyclopropyl-2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 134004426
(2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide
CID 120789020

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride (CID 120786657) is (2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2CC2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is DWDSDRWOBQOUBT-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H21F3N2O2.ClH/c18-17(19,20)12-3-1-11(2-4-12)10-22(13-5-6-13)16(23)15-8-7-14(9-21)24-15;/h1-4,13-15H,5-10,21H2;1H/t14-,15+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 378.82 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120786657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).