trans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide

C12H15F3N4O — CID 94193372

IUPACtrans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
SMILESO=C(NNc1ncccn1)[C@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C12H15F3N4O/c13-12(14,15)9-5-2-1-4-8(9)10(20)18-19-11-16-6-3-7-17-11/h3,6-9H,1-2,4-5H2,(H,18,20)(H,16,17,19)/t8-,9-/m0/s1
InChIKeyXEUAPKNCDLXUAI-IUCAKERBSA-N
MW288.27 g/mol
LogP2.29
Rot. Bonds3

About trans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide

trans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide (PubChem CID 94193372) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is trans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide.

Molecular Properties

Compound Nametrans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
PubChem CID94193372
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Nametrans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
SMILESO=C(NNc1ncccn1)[C@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C12H15F3N4O/c13-12(14,15)9-5-2-1-4-8(9)10(20)18-19-11-16-6-3-7-17-11/h3,6-9H,1-2,4-5H2,(H,18,20)(H,16,17,19)/t8-,9-/m0/s1
InChIKeyXEUAPKNCDLXUAI-IUCAKERBSA-N
XLogP2.29
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(pyrimidin-2-yl)cyclohexanecarboxamide
CID 819233
3-cyclohexyl-N-pyrimidin-2-ylpropanamide
CID 4601978
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(pyrimidin-2-yl)cyclohexanecarboxamide
CID 2837063
N'-pyrimidin-2-yl-3-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 47282473
N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 47325441
N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 56797956
cis-(1R,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 94193371
trans-(1R,2R)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 94193373
cis-(1S,2R)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 94193374
cis-(1R,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 94658152
trans-(1S,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 94658153
trans-(1R,2R)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 94658154

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide?
The IUPAC name of trans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide (CID 94193372) is trans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide.
What is the SMILES notation for trans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide?
The canonical SMILES for trans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide is O=C(NNc1ncccn1)[C@H]1CCCC[C@@H]1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide?
The InChIKey is XEUAPKNCDLXUAI-IUCAKERBSA-N. The full InChI is InChI=1S/C12H15F3N4O/c13-12(14,15)9-5-2-1-4-8(9)10(20)18-19-11-16-6-3-7-17-11/h3,6-9H,1-2,4-5H2,(H,18,20)(H,16,17,19)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide?
trans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide has a molecular weight of 288.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide is sourced from PubChem (CID 94193372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).