N'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide

C13H17F3N4O2 — CID 60509459

IUPACN'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide
SMILESCOc1ccnc(NNC(=O)C2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C13H17F3N4O2/c1-22-10-5-6-17-12(18-10)20-19-11(21)8-3-2-4-9(7-8)13(14,15)16/h5-6,8-9H,2-4,7H2,1H3,(H,19,21)(H,17,18,20)
InChIKeyXBUAKJKTGAWPCQ-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.30
Rot. Bonds4

About N'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide

N'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide (PubChem CID 60509459) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is N'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide.

Molecular Properties

Compound NameN'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide
PubChem CID60509459
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC NameN'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide
SMILESCOc1ccnc(NNC(=O)C2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C13H17F3N4O2/c1-22-10-5-6-17-12(18-10)20-19-11(21)8-3-2-4-9(7-8)13(14,15)16/h5-6,8-9H,2-4,7H2,1H3,(H,19,21)(H,17,18,20)
InChIKeyXBUAKJKTGAWPCQ-UHFFFAOYSA-N
XLogP2.30
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide?
The IUPAC name of N'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide (CID 60509459) is N'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide.
What is the SMILES notation for N'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide?
The canonical SMILES for N'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide is COc1ccnc(NNC(=O)C2CCCC(C(F)(F)F)C2)n1.
What is the InChIKey of N'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide?
The InChIKey is XBUAKJKTGAWPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-22-10-5-6-17-12(18-10)20-19-11(21)8-3-2-4-9(7-8)13(14,15)16/h5-6,8-9H,2-4,7H2,1H3,(H,19,21)(H,17,18,20).
What are the key properties of N'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide?
N'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide has a molecular weight of 318.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide is sourced from PubChem (CID 60509459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).