1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

C18H24F4N2O2 — CID 164637970

IUPAC1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCc1ccc([C@H]2CN(C(=O)COCC(F)(F)C(F)F)C[C@@H]2N(C)C)cc1
InChIInChI=1S/C18H24F4N2O2/c1-12-4-6-13(7-5-12)14-8-24(9-15(14)23(2)3)16(25)10-26-11-18(21,22)17(19)20/h4-7,14-15,17H,8-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyAQHIARQYESVNLU-CABCVRRESA-N
MW376.39 g/mol
LogP2.77
Rot. Bonds7

About 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (PubChem CID 164637970) has the molecular formula C18H24F4N2O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
PubChem CID164637970
Molecular FormulaC18H24F4N2O2
Molecular Weight376.39 g/mol
Exact Mass376.18
IUPAC Name1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCc1ccc([C@H]2CN(C(=O)COCC(F)(F)C(F)F)C[C@@H]2N(C)C)cc1
InChIInChI=1S/C18H24F4N2O2/c1-12-4-6-13(7-5-12)14-8-24(9-15(14)23(2)3)16(25)10-26-11-18(21,22)17(19)20/h4-7,14-15,17H,8-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyAQHIARQYESVNLU-CABCVRRESA-N
XLogP2.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-Fluorophenyl)-1-[(2-methoxyethoxy)acetyl]pyrrolidine
CID 70735198
1-[(3R,3AS,9AR)-4-Acetyl-3-(3-fluorophenyl)-octahydro-2H-pyrrolo[3,2-B]azocin-1-YL]-2-methoxyethanone
CID 92549298
1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-2-methoxyethanone
CID 97470878
1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone
CID 97470882
2,2,2-trifluoro-N-((S)-2-(methoxymethyl)pyrrolidin-1-yl)-N-((2R,3R)-3-phenylpent-4-en-2-yl)acetamide
CID 168334238
2-Ethoxy-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 45555553
2-Methoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone
CID 46704719
1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 164639187
1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-ethoxypropan-1-one
CID 164641548
[2-[Methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 67331196
N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]acetamide
CID 71041228
N-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]acetamide
CID 77866860

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (CID 164637970) is 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is Cc1ccc([C@H]2CN(C(=O)COCC(F)(F)C(F)F)C[C@@H]2N(C)C)cc1.
What is the InChIKey of 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The InChIKey is AQHIARQYESVNLU-CABCVRRESA-N. The full InChI is InChI=1S/C18H24F4N2O2/c1-12-4-6-13(7-5-12)14-8-24(9-15(14)23(2)3)16(25)10-26-11-18(21,22)17(19)20/h4-7,14-15,17H,8-11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone has a molecular weight of 376.39 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is sourced from PubChem (CID 164637970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).