N'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C17H25F3N6O — CID 122081934

IUPACN'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CC1(O)CCCC(C(F)(F)F)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H25F3N6O/c18-17(19,20)13-3-1-4-16(27,11-13)12-24-14(21)25-7-9-26(10-8-25)15-22-5-2-6-23-15/h2,5-6,13,27H,1,3-4,7-12H2,(H2,21,24)
InChIKeyQXOLYJJWWPQZAI-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.40
Rot. Bonds3

About N'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 122081934) has the molecular formula C17H25F3N6O and a molecular weight of 386.42 g/mol. Its IUPAC name is N'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID122081934
Molecular FormulaC17H25F3N6O
Molecular Weight386.42 g/mol
Exact Mass386.20
IUPAC NameN'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CC1(O)CCCC(C(F)(F)F)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H25F3N6O/c18-17(19,20)13-3-1-4-16(27,11-13)12-24-14(21)25-7-9-26(10-8-25)15-22-5-2-6-23-15/h2,5-6,13,27H,1,3-4,7-12H2,(H2,21,24)
InChIKeyQXOLYJJWWPQZAI-UHFFFAOYSA-N
XLogP1.40
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(Pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]cyclohexan-1-ol
CID 95826923
2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol
CID 139358856
trans-(1R,3S)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 100652353
cis-(1S,3S)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 100652367
cis-(1R,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 100652380
trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 100652393
1-[[(6-Pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 119035685
4-pyrimidin-2-yl-N'-[[2-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide
CID 119145522
4-pyrimidin-2-yl-N'-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 119145928
4-pyrimidin-2-yl-N'-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide
CID 119145929
4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 119152065
4-pyrimidin-2-yl-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboximidamide
CID 119152066

Frequently Asked Questions

What is the IUPAC name of N'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 122081934) is N'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is N/C(=N\CC1(O)CCCC(C(F)(F)F)C1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is QXOLYJJWWPQZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N6O/c18-17(19,20)13-3-1-4-16(27,11-13)12-24-14(21)25-7-9-26(10-8-25)15-22-5-2-6-23-15/h2,5-6,13,27H,1,3-4,7-12H2,(H2,21,24).
What are the key properties of N'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 386.42 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 122081934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).