N-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide

C20H12F8N4O — CID 126578757

IUPACN-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCC(F)(F)c1ccc(-c2cncnc2)cc1C(F)(F)F)c1cccnc1C(F)(F)F
InChIInChI=1S/C20H12F8N4O/c21-18(22,9-32-17(33)13-2-1-5-31-16(13)20(26,27)28)14-4-3-11(6-15(14)19(23,24)25)12-7-29-10-30-8-12/h1-8,10H,9H2,(H,32,33)
InChIKeyXCRQBWVWBPZNLP-UHFFFAOYSA-N
MW476.33 g/mol
LogP5.10
Rot. Bonds5

About N-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide

N-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 126578757) has the molecular formula C20H12F8N4O and a molecular weight of 476.33 g/mol. Its IUPAC name is N-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID126578757
Molecular FormulaC20H12F8N4O
Molecular Weight476.33 g/mol
Exact Mass476.09
IUPAC NameN-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCC(F)(F)c1ccc(-c2cncnc2)cc1C(F)(F)F)c1cccnc1C(F)(F)F
InChIInChI=1S/C20H12F8N4O/c21-18(22,9-32-17(33)13-2-1-5-31-16(13)20(26,27)28)14-4-3-11(6-15(14)19(23,24)25)12-7-29-10-30-8-12/h1-8,10H,9H2,(H,32,33)
InChIKeyXCRQBWVWBPZNLP-UHFFFAOYSA-N
XLogP5.10
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.33
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide (CID 126578757) is N-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide is O=C(NCC(F)(F)c1ccc(-c2cncnc2)cc1C(F)(F)F)c1cccnc1C(F)(F)F.
What is the InChIKey of N-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is XCRQBWVWBPZNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F8N4O/c21-18(22,9-32-17(33)13-2-1-5-31-16(13)20(26,27)28)14-4-3-11(6-15(14)19(23,24)25)12-7-29-10-30-8-12/h1-8,10H,9H2,(H,32,33).
What are the key properties of N-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
N-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 476.33 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-2-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 126578757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).