[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone

C22H27F3N2O — CID 120748844

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone
SMILESN[C@@H]1CN(C(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)C[C@H]1c1ccccc1
InChIInChI=1S/C22H27F3N2O/c23-22(24,25)21-9-14-6-15(10-21)8-20(7-14,13-21)19(28)27-11-17(18(26)12-27)16-4-2-1-3-5-16/h1-5,14-15,17-18H,6-13,26H2/t14?,15?,17-,18+,20?,21?/m0/s1
InChIKeyRJHFTDLQOLDXHJ-ISOMBJJQSA-N
MW392.47 g/mol
LogP4.09
Rot. Bonds2

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone (PubChem CID 120748844) has the molecular formula C22H27F3N2O and a molecular weight of 392.47 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone
PubChem CID120748844
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone
SMILESN[C@@H]1CN(C(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)C[C@H]1c1ccccc1
InChIInChI=1S/C22H27F3N2O/c23-22(24,25)21-9-14-6-15(10-21)8-20(7-14,13-21)19(28)27-11-17(18(26)12-27)16-4-2-1-3-5-16/h1-5,14-15,17-18H,6-13,26H2/t14?,15?,17-,18+,20?,21?/m0/s1
InChIKeyRJHFTDLQOLDXHJ-ISOMBJJQSA-N
XLogP4.09
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354640
1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 120750065
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120749297
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylcyclopropyl)methanone
CID 120748870
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 120746345
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 120746591
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 120747378
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
CID 120748607
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)methanone;hydrochloride
CID 120747239
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
CID 120747473
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride
CID 120750129
1-adamantyl-(4-phenylpiperidin-1-yl)methanone
CID 2921328

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone (CID 120748844) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone is N[C@@H]1CN(C(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone?
The InChIKey is RJHFTDLQOLDXHJ-ISOMBJJQSA-N. The full InChI is InChI=1S/C22H27F3N2O/c23-22(24,25)21-9-14-6-15(10-21)8-20(7-14,13-21)19(28)27-11-17(18(26)12-27)16-4-2-1-3-5-16/h1-5,14-15,17-18H,6-13,26H2/t14?,15?,17-,18+,20?,21?/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone has a molecular weight of 392.47 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone is sourced from PubChem (CID 120748844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).