1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

C26H32FN3O3 — CID 55779153

IUPAC1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)N2CCC(C(=O)NCCc3ccccc3F)CC2)c1
InChIInChI=1S/C26H32FN3O3/c1-26(2,3)25(33)29-21-9-6-8-20(17-21)24(32)30-15-12-19(13-16-30)23(31)28-14-11-18-7-4-5-10-22(18)27/h4-10,17,19H,11-16H2,1-3H3,(H,28,31)(H,29,33)
InChIKeyWTHPQCNGYKOFPP-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.02
Rot. Bonds6

About 1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide (PubChem CID 55779153) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
PubChem CID55779153
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Name1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)N2CCC(C(=O)NCCc3ccccc3F)CC2)c1
InChIInChI=1S/C26H32FN3O3/c1-26(2,3)25(33)29-21-9-6-8-20(17-21)24(32)30-15-12-19(13-16-30)23(31)28-14-11-18-7-4-5-10-22(18)27/h4-10,17,19H,11-16H2,1-3H3,(H,28,31)(H,29,33)
InChIKeyWTHPQCNGYKOFPP-UHFFFAOYSA-N
XLogP4.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-dimethylpropanoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 51181932
N-[3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 30476118
N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide
CID 55779155
1-acetyl-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 9268566
N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-4-carboxamide
CID 55779188
N-[2-(2-fluorophenyl)ethyl]-1-[3-(propan-2-ylsulfamoyl)benzoyl]piperidine-4-carboxamide
CID 55779272
N-[2-(2-fluorophenyl)ethyl]-1-(4-phenoxybenzoyl)piperidine-4-carboxamide
CID 55779298
N-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-2,2-dimethylpropanamide
CID 110884052
1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55848788
N-[2-(2-fluorophenyl)ethyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 27848033
1-(5-chloro-2-fluorobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779052
1-(cyclopropanecarbonyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 39713860

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide (CID 55779153) is 1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide is CC(C)(C)C(=O)Nc1cccc(C(=O)N2CCC(C(=O)NCCc3ccccc3F)CC2)c1.
What is the InChIKey of 1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is WTHPQCNGYKOFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-26(2,3)25(33)29-21-9-6-8-20(17-21)24(32)30-15-12-19(13-16-30)23(31)28-14-11-18-7-4-5-10-22(18)27/h4-10,17,19H,11-16H2,1-3H3,(H,28,31)(H,29,33).
What are the key properties of 1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?
1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpropanoylamino)benzoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 55779153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).