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

C13H17F3N4O2 — CID 94658153

IUPACtrans-(1S,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-/m0/s1
InChIKeyVEGKUPFVHQJPBM-IUCAKERBSA-N
MW318.30 g/mol
LogP2.30
Rot. Bonds4

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

trans-(1S,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide (PubChem CID 94658153) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is trans-(1S,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide.

Molecular Properties

Compound Nametrans-(1S,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
PubChem CID94658153
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Nametrans-(1S,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-/m0/s1
InChIKeyVEGKUPFVHQJPBM-IUCAKERBSA-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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Related Compounds

(3S)-3-cyclohexyl-3-[(4-methoxypyrimidin-2-yl)amino]propanamide
CID 97327723
N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 47325441
N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 56797956
N'-(4-methoxypyrimidin-2-yl)-3-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 60509459
cis-(1R,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 94193371
trans-(1S,2S)-N'-pyrimidin-2-yl-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 94193372
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-(1R,2R)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 94658154
cis-(1S,2R)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide
CID 94658155
trans-4-(Pyrimidin-4-yloxy)-cyclohexanecarboxylic acid hydrazide
CID 86642059

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide?
The IUPAC name of trans-(1S,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide (CID 94658153) is trans-(1S,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide.
What is the SMILES notation for trans-(1S,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide?
The canonical SMILES for trans-(1S,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 trans-(1S,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide?
The InChIKey is VEGKUPFVHQJPBM-IUCAKERBSA-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-/m0/s1.
What are the key properties of trans-(1S,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide?
trans-(1S,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 trans-(1S,2S)-N'-(4-methoxypyrimidin-2-yl)-2-(trifluoromethyl)cyclohexane-1-carbohydrazide is sourced from PubChem (CID 94658153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).