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

C20H29F3N4O — CID 91809897

IUPACN-cyclooctyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1nc(N2CCC(C(=O)NC3CCCCCCC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H29F3N4O/c1-14-24-17(20(21,22)23)13-18(25-14)27-11-9-15(10-12-27)19(28)26-16-7-5-3-2-4-6-8-16/h13,15-16H,2-12H2,1H3,(H,26,28)
InChIKeyOSHSMQGINZZROO-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.25
Rot. Bonds3

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

N-cyclooctyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 91809897) has the molecular formula C20H29F3N4O and a molecular weight of 398.47 g/mol. Its IUPAC name is N-cyclooctyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID91809897
Molecular FormulaC20H29F3N4O
Molecular Weight398.47 g/mol
Exact Mass398.23
IUPAC NameN-cyclooctyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1nc(N2CCC(C(=O)NC3CCCCCCC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H29F3N4O/c1-14-24-17(20(21,22)23)13-18(25-14)27-11-9-15(10-12-27)19(28)26-16-7-5-3-2-4-6-8-16/h13,15-16H,2-12H2,1H3,(H,26,28)
InChIKeyOSHSMQGINZZROO-UHFFFAOYSA-N
XLogP4.25
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-cyclooctyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 91809897) is N-cyclooctyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-cyclooctyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-cyclooctyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is Cc1nc(N2CCC(C(=O)NC3CCCCCCC3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of N-cyclooctyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is OSHSMQGINZZROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O/c1-14-24-17(20(21,22)23)13-18(25-14)27-11-9-15(10-12-27)19(28)26-16-7-5-3-2-4-6-8-16/h13,15-16H,2-12H2,1H3,(H,26,28).
What are the key properties of N-cyclooctyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-cyclooctyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 91809897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).