N-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide

C12H16F3N3O2 — CID 110429112

IUPACN-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
SMILESCC(C)(C#N)NC(=O)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,7-16)17-9(19)8-3-5-18(6-4-8)10(20)12(13,14)15/h8H,3-6H2,1-2H3,(H,17,19)
InChIKeyBIBFSBFDPZYZCL-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.21
Rot. Bonds2

About N-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide

N-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (PubChem CID 110429112) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
PubChem CID110429112
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC NameN-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
SMILESCC(C)(C#N)NC(=O)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,7-16)17-9(19)8-3-5-18(6-4-8)10(20)12(13,14)15/h8H,3-6H2,1-2H3,(H,17,19)
InChIKeyBIBFSBFDPZYZCL-UHFFFAOYSA-N
XLogP1.21
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (CID 110429112) is N-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is CC(C)(C#N)NC(=O)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The InChIKey is BIBFSBFDPZYZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-11(2,7-16)17-9(19)8-3-5-18(6-4-8)10(20)12(13,14)15/h8H,3-6H2,1-2H3,(H,17,19).
What are the key properties of N-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
N-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide has a molecular weight of 291.27 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is sourced from PubChem (CID 110429112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).