cis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide

C13H17F3N4O2 — CID 94658152

IUPACcis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
SMILESCOc1ccnc(NNC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O2/c1-22-10-6-7-17-12(18-10)20-19-11(21)8-4-2-3-5-9(8)13(14,15)16/h6-9H,2-5H2,1H3,(H,19,21)(H,17,18,20)/t8-,9+/m1/s1
InChIKeyVEGKUPFVHQJPBM-BDAKNGLRSA-N
MW318.30 g/mol
LogP2.30
Rot. Bonds4

About cis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide

cis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide (PubChem CID 94658152) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is cis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide.

Molecular Properties

Compound Namecis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
PubChem CID94658152
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Namecis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
SMILESCOc1ccnc(NNC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O2/c1-22-10-6-7-17-12(18-10)20-19-11(21)8-4-2-3-5-9(8)13(14,15)16/h6-9H,2-5H2,1H3,(H,19,21)(H,17,18,20)/t8-,9+/m1/s1
InChIKeyVEGKUPFVHQJPBM-BDAKNGLRSA-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 cis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide?
The IUPAC name of cis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide (CID 94658152) is cis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide.
What is the SMILES notation for cis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide?
The canonical SMILES for cis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide is COc1ccnc(NNC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)n1.
What is the InChIKey of cis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide?
The InChIKey is VEGKUPFVHQJPBM-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-22-10-6-7-17-12(18-10)20-19-11(21)8-4-2-3-5-9(8)13(14,15)16/h6-9H,2-5H2,1H3,(H,19,21)(H,17,18,20)/t8-,9+/m1/s1.
What are the key properties of cis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide?
cis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(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 cis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide is sourced from PubChem (CID 94658152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).