N-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

C21H22F3N5O — CID 2813035

IUPACN-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESN#CCCN(Cc1ccccc1)C(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)18-7-11-26-20(27-18)28-13-8-17(9-14-28)19(30)29(12-4-10-25)15-16-5-2-1-3-6-16/h1-3,5-7,11,17H,4,8-9,12-15H2
InChIKeyOJCNWXNIRJSOSK-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.65
Rot. Bonds6

About N-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

N-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 2813035) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is N-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID2813035
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC NameN-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESN#CCCN(Cc1ccccc1)C(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)18-7-11-26-20(27-18)28-13-8-17(9-14-28)19(30)29(12-4-10-25)15-16-5-2-1-3-6-16/h1-3,5-7,11,17H,4,8-9,12-15H2
InChIKeyOJCNWXNIRJSOSK-UHFFFAOYSA-N
XLogP3.65
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (CID 2813035) is N-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is N#CCCN(Cc1ccccc1)C(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of N-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is OJCNWXNIRJSOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c22-21(23,24)18-7-11-26-20(27-18)28-13-8-17(9-14-28)19(30)29(12-4-10-25)15-16-5-2-1-3-6-16/h1-3,5-7,11,17H,4,8-9,12-15H2.
What are the key properties of N-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
N-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-cyanoethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 2813035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).