[(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride

C23H22ClF3N2O2 — CID 172912320

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride
SMILESCOc1ccc(C(F)(F)F)cc1-c1cccc2cc(C(=O)N3CC[C@@H](N)C3)ccc12.Cl
InChIInChI=1S/C23H21F3N2O2.ClH/c1-30-21-8-6-16(23(24,25)26)12-20(21)19-4-2-3-14-11-15(5-7-18(14)19)22(29)28-10-9-17(27)13-28;/h2-8,11-12,17H,9-10,13,27H2,1H3;1H/t17-;/m1./s1
InChIKeyGXIWMJJGYTZCBN-UNTBIKODSA-N
MW450.89 g/mol
LogP5.13
Rot. Bonds3

About [(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride (PubChem CID 172912320) has the molecular formula C23H22ClF3N2O2 and a molecular weight of 450.89 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride
PubChem CID172912320
Molecular FormulaC23H22ClF3N2O2
Molecular Weight450.89 g/mol
Exact Mass450.13
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride
SMILESCOc1ccc(C(F)(F)F)cc1-c1cccc2cc(C(=O)N3CC[C@@H](N)C3)ccc12.Cl
InChIInChI=1S/C23H21F3N2O2.ClH/c1-30-21-8-6-16(23(24,25)26)12-20(21)19-4-2-3-14-11-15(5-7-18(14)19)22(29)28-10-9-17(27)13-28;/h2-8,11-12,17H,9-10,13,27H2,1H3;1H/t17-;/m1./s1
InChIKeyGXIWMJJGYTZCBN-UNTBIKODSA-N
XLogP5.13
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride with MolForge

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Related Compounds

(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
[(3R)-3-aminopyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
CID 129462233
[(3R)-3-aminopyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 113282283
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
(3-aminoazetidin-1-yl)-[5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]methanone
CID 174178427
(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119483089
[(3S)-3-aminopyrrolidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone;hydrochloride
CID 119934296
(3-aminopyrrolidin-1-yl)-(2-fluoro-6-methoxyphenyl)methanone;hydrochloride
CID 119482707
(4-aminopiperidin-1-yl)-[4-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
CID 119376566
(4-aminopiperidin-1-yl)-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119376011
(3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 176508133

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride (CID 172912320) is [(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride is COc1ccc(C(F)(F)F)cc1-c1cccc2cc(C(=O)N3CC[C@@H](N)C3)ccc12.Cl.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride?
The InChIKey is GXIWMJJGYTZCBN-UNTBIKODSA-N. The full InChI is InChI=1S/C23H21F3N2O2.ClH/c1-30-21-8-6-16(23(24,25)26)12-20(21)19-4-2-3-14-11-15(5-7-18(14)19)22(29)28-10-9-17(27)13-28;/h2-8,11-12,17H,9-10,13,27H2,1H3;1H/t17-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride has a molecular weight of 450.89 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride is sourced from PubChem (CID 172912320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).