N-cycloheptyl-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide

C19H27F3N4O2 — CID 126943387

IUPACN-cycloheptyl-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide
SMILESO=C(NC1CCCCCC1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C19H27F3N4O2/c20-19(21,22)16-11-17(27)26(13-23-16)12-14-7-9-25(10-8-14)18(28)24-15-5-3-1-2-4-6-15/h11,13-15H,1-10,12H2,(H,24,28)
InChIKeyJDYFRWFEOFBCDB-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.41
Rot. Bonds3

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

N-cycloheptyl-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide (PubChem CID 126943387) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-cycloheptyl-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide
PubChem CID126943387
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC NameN-cycloheptyl-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide
SMILESO=C(NC1CCCCCC1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C19H27F3N4O2/c20-19(21,22)16-11-17(27)26(13-23-16)12-14-7-9-25(10-8-14)18(28)24-15-5-3-1-2-4-6-15/h11,13-15H,1-10,12H2,(H,24,28)
InChIKeyJDYFRWFEOFBCDB-UHFFFAOYSA-N
XLogP3.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of N-cycloheptyl-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide (CID 126943387) is N-cycloheptyl-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-cycloheptyl-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-cycloheptyl-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide is O=C(NC1CCCCCC1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of N-cycloheptyl-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide?
The InChIKey is JDYFRWFEOFBCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c20-19(21,22)16-11-17(27)26(13-23-16)12-14-7-9-25(10-8-14)18(28)24-15-5-3-1-2-4-6-15/h11,13-15H,1-10,12H2,(H,24,28).
What are the key properties of N-cycloheptyl-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide?
N-cycloheptyl-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 126943387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).