3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine

C21H36F3N3O — CID 167456778

IUPAC3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine
SMILESCC(C)C1CCN(C(=O)CC#N)CC1.CC(C)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H18N2O.C10H18F3N/c1-9(2)10-4-7-13(8-5-10)11(14)3-6-12;1-8(2)9-3-5-14(6-4-9)7-10(11,12)13/h9-10H,3-5,7-8H2,1-2H3;8-9H,3-7H2,1-2H3
InChIKeyRVNWXZFLKLNEMO-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.71
Rot. Bonds4

About 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine

3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine (PubChem CID 167456778) has the molecular formula C21H36F3N3O and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine.

Molecular Properties

Compound Name3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine
PubChem CID167456778
Molecular FormulaC21H36F3N3O
Molecular Weight403.53 g/mol
Exact Mass403.28
IUPAC Name3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine
SMILESCC(C)C1CCN(C(=O)CC#N)CC1.CC(C)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H18N2O.C10H18F3N/c1-9(2)10-4-7-13(8-5-10)11(14)3-6-12;1-8(2)9-3-5-14(6-4-9)7-10(11,12)13/h9-10H,3-5,7-8H2,1-2H3;8-9H,3-7H2,1-2H3
InChIKeyRVNWXZFLKLNEMO-UHFFFAOYSA-N
XLogP4.71
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile
CID 71085223
2-[4-Propan-2-yl-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]acetonitrile
CID 137536737
1-[4-(1,1-Difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;1-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;methane
CID 161081266
N-[2,2-difluoro-2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylpropanamide
CID 170184807
1-[4-Fluoro-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 172114649
1-[2-[[3,3-Difluoro-4-(2-methylpropyl)piperidin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one
CID 176558657
1-[9-(1,1-Difluoro-3-methylbutan-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one
CID 176559544
1-[3,3-Difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one
CID 176559830
1-[3,3-Difluoro-4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 176739850
1-[4-Fluoro-4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 176740151
1-[3,3-Difluoro-4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 176968325
(3,3-Difluoropiperidin-1-yl)-(1-propan-2-ylpiperidin-4-yl)methanone;2-methylpropane
CID 177247608

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine?
The IUPAC name of 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine (CID 167456778) is 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine.
What is the SMILES notation for 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine?
The canonical SMILES for 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine is CC(C)C1CCN(C(=O)CC#N)CC1.CC(C)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine?
The InChIKey is RVNWXZFLKLNEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O.C10H18F3N/c1-9(2)10-4-7-13(8-5-10)11(14)3-6-12;1-8(2)9-3-5-14(6-4-9)7-10(11,12)13/h9-10H,3-5,7-8H2,1-2H3;8-9H,3-7H2,1-2H3.
What are the key properties of 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine?
3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine has a molecular weight of 403.53 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine is sourced from PubChem (CID 167456778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).