N-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide

C20H27F3N4O — CID 91908812

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1nc(N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H27F3N4O/c1-14-25-17(20(21,22)23)13-18(26-14)27-11-8-16(9-12-27)19(28)24-10-7-15-5-3-2-4-6-15/h5,13,16H,2-4,6-12H2,1H3,(H,24,28)
InChIKeyGOEORVFUPNRNMU-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.03
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 91908812) has the molecular formula C20H27F3N4O and a molecular weight of 396.46 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID91908812
Molecular FormulaC20H27F3N4O
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1nc(N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H27F3N4O/c1-14-25-17(20(21,22)23)13-18(26-14)27-11-8-16(9-12-27)19(28)24-10-7-15-5-3-2-4-6-15/h5,13,16H,2-4,6-12H2,1H3,(H,24,28)
InChIKeyGOEORVFUPNRNMU-UHFFFAOYSA-N
XLogP4.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 91908812) is N-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is Cc1nc(N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is GOEORVFUPNRNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O/c1-14-25-17(20(21,22)23)13-18(26-14)27-11-8-16(9-12-27)19(28)24-10-7-15-5-3-2-4-6-15/h5,13,16H,2-4,6-12H2,1H3,(H,24,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 396.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 91908812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).