4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C25H21F9N6O2 — CID 118378186

IUPAC4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESNc1ncc(C(F)(F)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C25H21F9N6O2/c26-16-4-1-3-14(24(29,30)31)20(16)39-22(41)40-9-7-13(8-10-40)19-15(11-36-21(35)38-19)23(27,28)12-42-18-6-2-5-17(37-18)25(32,33)34/h1-6,11,13H,7-10,12H2,(H,39,41)(H2,35,36,38)
InChIKeyYVEBUXYZBMDJHB-UHFFFAOYSA-N
MW608.47 g/mol
LogP6.21
Rot. Bonds6

About 4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 118378186) has the molecular formula C25H21F9N6O2 and a molecular weight of 608.47 g/mol. Its IUPAC name is 4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID118378186
Molecular FormulaC25H21F9N6O2
Molecular Weight608.47 g/mol
Exact Mass608.16
IUPAC Name4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESNc1ncc(C(F)(F)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C25H21F9N6O2/c26-16-4-1-3-14(24(29,30)31)20(16)39-22(41)40-9-7-13(8-10-40)19-15(11-36-21(35)38-19)23(27,28)12-42-18-6-2-5-17(37-18)25(32,33)34/h1-6,11,13H,7-10,12H2,(H,39,41)(H2,35,36,38)
InChIKeyYVEBUXYZBMDJHB-UHFFFAOYSA-N
XLogP6.21
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.47
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 118378186) is 4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide is Nc1ncc(C(F)(F)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is YVEBUXYZBMDJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F9N6O2/c26-16-4-1-3-14(24(29,30)31)20(16)39-22(41)40-9-7-13(8-10-40)19-15(11-36-21(35)38-19)23(27,28)12-42-18-6-2-5-17(37-18)25(32,33)34/h1-6,11,13H,7-10,12H2,(H,39,41)(H2,35,36,38).
What are the key properties of 4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 608.47 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 118378186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).