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ZMAOEBIYNSUICK-UHFFFAOYSA-M

C12H7F4N4O2- — CID 154502435

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
SMILESO=C([O-])NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F
InChIInChI=1S/C12H8F4N4O2/c13-8-5-17-9(1-6(8)2-20-11(21)22)7-3-18-10(19-4-7)12(14,15)16/h1,3-5,20H,2H2,(H,21,22)/p-1
InChIKeyZMAOEBIYNSUICK-UHFFFAOYSA-M
MW315.21 g/mol
LogP1.13
Rot. Bonds3

About ZMAOEBIYNSUICK-UHFFFAOYSA-M

ZMAOEBIYNSUICK-UHFFFAOYSA-M (PubChem CID 154502435) has the molecular formula C12H7F4N4O2- and a molecular weight of 315.21 g/mol. Its IUPAC name is N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound NameZMAOEBIYNSUICK-UHFFFAOYSA-M
PubChem CID154502435
Molecular FormulaC12H7F4N4O2-
Molecular Weight315.21 g/mol
Exact Mass315.05
IUPAC NameN-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
SMILESO=C([O-])NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F
InChIInChI=1S/C12H8F4N4O2/c13-8-5-17-9(1-6(8)2-20-11(21)22)7-3-18-10(19-4-7)12(14,15)16/h1,3-5,20H,2H2,(H,21,22)/p-1
InChIKeyZMAOEBIYNSUICK-UHFFFAOYSA-M
XLogP1.13
TPSA90.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ZMAOEBIYNSUICK-UHFFFAOYSA-M?
The IUPAC name of ZMAOEBIYNSUICK-UHFFFAOYSA-M (CID 154502435) is N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for ZMAOEBIYNSUICK-UHFFFAOYSA-M?
The canonical SMILES for ZMAOEBIYNSUICK-UHFFFAOYSA-M is O=C([O-])NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.
What is the InChIKey of ZMAOEBIYNSUICK-UHFFFAOYSA-M?
The InChIKey is ZMAOEBIYNSUICK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8F4N4O2/c13-8-5-17-9(1-6(8)2-20-11(21)22)7-3-18-10(19-4-7)12(14,15)16/h1,3-5,20H,2H2,(H,21,22)/p-1.
What are the key properties of ZMAOEBIYNSUICK-UHFFFAOYSA-M?
ZMAOEBIYNSUICK-UHFFFAOYSA-M has a molecular weight of 315.21 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ZMAOEBIYNSUICK-UHFFFAOYSA-M is sourced from PubChem (CID 154502435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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