4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C17H20F3N3O2 — CID 120747956

IUPAC4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESN[C@@H]1CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H20F3N3O2/c18-17(19,20)10-23-7-12(6-15(23)24)16(25)22-8-13(14(21)9-22)11-4-2-1-3-5-11/h1-5,12-14H,6-10,21H2/t12?,13-,14+/m0/s1
InChIKeyUQKATSSDJWFGDY-KFTPUPIBSA-N
MW355.36 g/mol
LogP1.35
Rot. Bonds3

About 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 120747956) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID120747956
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESN[C@@H]1CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H20F3N3O2/c18-17(19,20)10-23-7-12(6-15(23)24)16(25)22-8-13(14(21)9-22)11-4-2-1-3-5-11/h1-5,12-14H,6-10,21H2/t12?,13-,14+/m0/s1
InChIKeyUQKATSSDJWFGDY-KFTPUPIBSA-N
XLogP1.35
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-ethylpyrrolidin-2-one;hydrochloride
CID 120746956
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
CID 120749928
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride
CID 120746954
5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 122118625
4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione
CID 66083143
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 72875520
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 120747378
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(1H-pyrazol-4-yl)pyrrolidin-2-one;hydrochloride
CID 120748845
(4S)-4-(piperazine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 124698826
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120750026
4-(piperazine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 119403234
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 120746345

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 120747956) is 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is N[C@@H]1CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)C[C@H]1c1ccccc1.
What is the InChIKey of 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is UQKATSSDJWFGDY-KFTPUPIBSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c18-17(19,20)10-23-7-12(6-15(23)24)16(25)22-8-13(14(21)9-22)11-4-2-1-3-5-11/h1-5,12-14H,6-10,21H2/t12?,13-,14+/m0/s1.
What are the key properties of 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 355.36 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 120747956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).