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

C17H23F3N4O3 — CID 126943389

IUPACN-(oxolan-2-ylmethyl)-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide
SMILESO=C(NCC1CCCO1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C17H23F3N4O3/c18-17(19,20)14-8-15(25)24(11-22-14)10-12-3-5-23(6-4-12)16(26)21-9-13-2-1-7-27-13/h8,11-13H,1-7,9-10H2,(H,21,26)
InChIKeyBRRXJPVBMRTUNN-UHFFFAOYSA-N
MW388.39 g/mol
LogP1.86
Rot. Bonds4

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

N-(oxolan-2-ylmethyl)-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide (PubChem CID 126943389) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide
PubChem CID126943389
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC NameN-(oxolan-2-ylmethyl)-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide
SMILESO=C(NCC1CCCO1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C17H23F3N4O3/c18-17(19,20)14-8-15(25)24(11-22-14)10-12-3-5-23(6-4-12)16(26)21-9-13-2-1-7-27-13/h8,11-13H,1-7,9-10H2,(H,21,26)
InChIKeyBRRXJPVBMRTUNN-UHFFFAOYSA-N
XLogP1.86
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide (CID 126943389) is N-(oxolan-2-ylmethyl)-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide is O=C(NCC1CCCO1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide?
The InChIKey is BRRXJPVBMRTUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O3/c18-17(19,20)14-8-15(25)24(11-22-14)10-12-3-5-23(6-4-12)16(26)21-9-13-2-1-7-27-13/h8,11-13H,1-7,9-10H2,(H,21,26).
What are the key properties of N-(oxolan-2-ylmethyl)-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide?
N-(oxolan-2-ylmethyl)-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide has a molecular weight of 388.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 126943389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).