(2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride

C17H21ClF3N3O3 — CID 120796381

IUPAC(2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NC2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)O1
InChIInChI=1S/C17H20F3N3O3.ClH/c18-17(19,20)10-2-1-3-12(6-10)23-9-11(7-15(23)24)22-16(25)14-5-4-13(8-21)26-14;/h1-3,6,11,13-14H,4-5,7-9,21H2,(H,22,25);1H/t11?,13-,14+;/m1./s1
InChIKeyRNUKEXIZEVXSBR-FKZJAIKDSA-N
MW407.82 g/mol
LogP1.86
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120796381) has the molecular formula C17H21ClF3N3O3 and a molecular weight of 407.82 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride
PubChem CID120796381
Molecular FormulaC17H21ClF3N3O3
Molecular Weight407.82 g/mol
Exact Mass407.12
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NC2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)O1
InChIInChI=1S/C17H20F3N3O3.ClH/c18-17(19,20)10-2-1-3-12(6-10)23-9-11(7-15(23)24)22-16(25)14-5-4-13(8-21)26-14;/h1-3,6,11,13-14H,4-5,7-9,21H2,(H,22,25);1H/t11?,13-,14+;/m1./s1
InChIKeyRNUKEXIZEVXSBR-FKZJAIKDSA-N
XLogP1.86
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide
CID 120796382
(2S,5R)-5-(aminomethyl)-N-[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride
CID 120792805
(2S,5R)-5-(aminomethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride
CID 120800683
4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid
CID 122031768
(2S,5R)-5-(aminomethyl)-N-[1-(2-methylcyclopropyl)-5-oxopyrrolidin-3-yl]oxolane-2-carboxamide
CID 120796128
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 16822152
(2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride
CID 120799629
(2S,5R)-5-(aminomethyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120784633
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 55754058
(2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120796839
(2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide
CID 120791690
N-[[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide
CID 110328375

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride (CID 120796381) is (2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NC2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is RNUKEXIZEVXSBR-FKZJAIKDSA-N. The full InChI is InChI=1S/C17H20F3N3O3.ClH/c18-17(19,20)10-2-1-3-12(6-10)23-9-11(7-15(23)24)22-16(25)14-5-4-13(8-21)26-14;/h1-3,6,11,13-14H,4-5,7-9,21H2,(H,22,25);1H/t11?,13-,14+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 407.82 g/mol, XLogP of 1.86, 4 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-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120796381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).