N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide

C25H24F5N7O2 — CID 154211625

IUPACN-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide
SMILESCC(=NOc1cc(C)nc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C25H24F5N7O2/c1-13-11-20(34-23(32-13)25(28,29)30)39-36-14(2)17-12-31-15(3)33-21(17)16-7-9-37(10-8-16)24(38)35-22-18(26)5-4-6-19(22)27/h4-6,11-12,16H,7-10H2,1-3H3,(H,35,38)
InChIKeyCQORXVWCFXIPPY-UHFFFAOYSA-N
MW549.50 g/mol
LogP5.39
Rot. Bonds5

About N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide

N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide (PubChem CID 154211625) has the molecular formula C25H24F5N7O2 and a molecular weight of 549.50 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide
PubChem CID154211625
Molecular FormulaC25H24F5N7O2
Molecular Weight549.50 g/mol
Exact Mass549.19
IUPAC NameN-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide
SMILESCC(=NOc1cc(C)nc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C25H24F5N7O2/c1-13-11-20(34-23(32-13)25(28,29)30)39-36-14(2)17-12-31-15(3)33-21(17)16-7-9-37(10-8-16)24(38)35-22-18(26)5-4-6-19(22)27/h4-6,11-12,16H,7-10H2,1-3H3,(H,35,38)
InChIKeyCQORXVWCFXIPPY-UHFFFAOYSA-N
XLogP5.39
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide (CID 154211625) is N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide is CC(=NOc1cc(C)nc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1.
What is the InChIKey of N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide?
The InChIKey is CQORXVWCFXIPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N7O2/c1-13-11-20(34-23(32-13)25(28,29)30)39-36-14(2)17-12-31-15(3)33-21(17)16-7-9-37(10-8-16)24(38)35-22-18(26)5-4-6-19(22)27/h4-6,11-12,16H,7-10H2,1-3H3,(H,35,38).
What are the key properties of N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide?
N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide has a molecular weight of 549.50 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 154211625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).