1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C21H25F3N2O2 — CID 166407864

IUPAC1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCC(c3cc(F)c(F)c(F)c3)C2(C)C)CC1
InChIInChI=1S/C21H25F3N2O2/c1-4-18(27)25-8-5-13(6-9-25)20(28)26-10-7-15(21(26,2)3)14-11-16(22)19(24)17(23)12-14/h4,11-13,15H,1,5-10H2,2-3H3
InChIKeyPBNXCCYGBVFXHW-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.62
Rot. Bonds3

About 1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166407864) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166407864
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCC(c3cc(F)c(F)c(F)c3)C2(C)C)CC1
InChIInChI=1S/C21H25F3N2O2/c1-4-18(27)25-8-5-13(6-9-25)20(28)26-10-7-15(21(26,2)3)14-11-16(22)19(24)17(23)12-14/h4,11-13,15H,1,5-10H2,2-3H3
InChIKeyPBNXCCYGBVFXHW-UHFFFAOYSA-N
XLogP3.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412697
1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166407788
1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412687
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405547
1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166403460
N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166405641
phenyl 4-(1-prop-2-enoylpiperidine-4-carbonyl)piperazine-1-carboxylate
CID 166411037
1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 69405214
N,N-dimethyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 60948651
1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 22400322
1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166410765
1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
CID 62091794

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166407864) is 1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCC(c3cc(F)c(F)c(F)c3)C2(C)C)CC1.
What is the InChIKey of 1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is PBNXCCYGBVFXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-4-18(27)25-8-5-13(6-9-25)20(28)26-10-7-15(21(26,2)3)14-11-16(22)19(24)17(23)12-14/h4,11-13,15H,1,5-10H2,2-3H3.
What are the key properties of 1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 394.44 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166407864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).