1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C22H28F3N3O3 — CID 17118877

IUPAC1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCC(C)(C)N1CC(C(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)CC1=O
InChIInChI=1S/C22H28F3N3O3/c1-21(2,3)28-13-15(11-18(28)29)20(31)27-9-7-14(8-10-27)19(30)26-17-6-4-5-16(12-17)22(23,24)25/h4-6,12,14-15H,7-11,13H2,1-3H3,(H,26,30)
InChIKeyCTVBDMXEVUIMJV-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.53
Rot. Bonds3

About 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 17118877) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID17118877
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Name1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCC(C)(C)N1CC(C(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)CC1=O
InChIInChI=1S/C22H28F3N3O3/c1-21(2,3)28-13-15(11-18(28)29)20(31)27-9-7-14(8-10-27)19(30)26-17-6-4-5-16(12-17)22(23,24)25/h4-6,12,14-15H,7-11,13H2,1-3H3,(H,26,30)
InChIKeyCTVBDMXEVUIMJV-UHFFFAOYSA-N
XLogP3.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-pyridin-3-ylpiperidine-4-carboxamide
CID 17118953
4-(4-methylpiperidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 109146317
1-(oxane-4-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 113007795
1-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 55757120
1-(2,2,2-trifluoroacetyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 110344139
1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-pyrimidin-2-ylpiperidine-4-carboxamide
CID 17118875
1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 17118887
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
N-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17119139
N-(2-butan-2-ylphenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17119046
1-tert-butyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535476
1-cycloheptyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113185547

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 17118877) is 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is CC(C)(C)N1CC(C(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)CC1=O.
What is the InChIKey of 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is CTVBDMXEVUIMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-21(2,3)28-13-15(11-18(28)29)20(31)27-9-7-14(8-10-27)19(30)26-17-6-4-5-16(12-17)22(23,24)25/h4-6,12,14-15H,7-11,13H2,1-3H3,(H,26,30).
What are the key properties of 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 17118877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).