1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone

C18H23F3N2O — CID 91910175

IUPAC1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2CCN(Cc3cc(F)c(F)cc3F)C2)CC1
InChIInChI=1S/C18H23F3N2O/c1-12(24)23-6-3-13(4-7-23)14-2-5-22(10-14)11-15-8-17(20)18(21)9-16(15)19/h8-9,13-14H,2-7,10-11H2,1H3
InChIKeySZAQJUJXRXVVGS-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.18
Rot. Bonds3

About 1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone

1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone (PubChem CID 91910175) has the molecular formula C18H23F3N2O and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
PubChem CID91910175
Molecular FormulaC18H23F3N2O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2CCN(Cc3cc(F)c(F)cc3F)C2)CC1
InChIInChI=1S/C18H23F3N2O/c1-12(24)23-6-3-13(4-7-23)14-2-5-22(10-14)11-15-8-17(20)18(21)9-16(15)19/h8-9,13-14H,2-7,10-11H2,1H3
InChIKeySZAQJUJXRXVVGS-UHFFFAOYSA-N
XLogP3.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-Benzylpiperazin-1-yl)-2,2,2-trifluoroethan-1-one
CID 5216003
1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]-2,2-dimethylpropan-1-one
CID 24901489
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 164851900
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 164851914
N-benzyl-2,2,2-trifluoro-N-methylacetamide
CID 563406
1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one
CID 10357373
3-Methyl-1-[4-(4-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 742522
3-Methyl-1-[4-(2-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 773338
4,4,4-trifluoro-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbutanamide
CID 23723278
1-benzyl-N,N-diethyl-3-piperidinecarboxamide
CID 2838082
N,2,2-trimethyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide
CID 121446847
N,2,2-Trimethyl-N-[(2,3,5-trifluorophenyl)methyl]propanamide
CID 121446878

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone (CID 91910175) is 1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C2CCN(Cc3cc(F)c(F)cc3F)C2)CC1.
What is the InChIKey of 1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The InChIKey is SZAQJUJXRXVVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O/c1-12(24)23-6-3-13(4-7-23)14-2-5-22(10-14)11-15-8-17(20)18(21)9-16(15)19/h8-9,13-14H,2-7,10-11H2,1H3.
What are the key properties of 1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone?
1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone has a molecular weight of 340.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91910175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).