cis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine

C17H25F3N4 — CID 147417207

IUPACcis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine
SMILESN[C@@H]1CCCC[C@H]1C[C@H]1CCCN(c2cnc(C(F)(F)F)nc2)C1
InChIInChI=1S/C17H25F3N4/c18-17(19,20)16-22-9-14(10-23-16)24-7-3-4-12(11-24)8-13-5-1-2-6-15(13)21/h9-10,12-13,15H,1-8,11,21H2/t12-,13+,15-/m1/s1
InChIKeyDRTOITQMTGXLEV-VNHYZAJKSA-N
MW342.41 g/mol
LogP3.62
Rot. Bonds3

About cis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine

cis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine (PubChem CID 147417207) has the molecular formula C17H25F3N4 and a molecular weight of 342.41 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine
PubChem CID147417207
Molecular FormulaC17H25F3N4
Molecular Weight342.41 g/mol
Exact Mass342.20
IUPAC Namecis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine
SMILESN[C@@H]1CCCC[C@H]1C[C@H]1CCCN(c2cnc(C(F)(F)F)nc2)C1
InChIInChI=1S/C17H25F3N4/c18-17(19,20)16-22-9-14(10-23-16)24-7-3-4-12(11-24)8-13-5-1-2-6-15(13)21/h9-10,12-13,15H,1-8,11,21H2/t12-,13+,15-/m1/s1
InChIKeyDRTOITQMTGXLEV-VNHYZAJKSA-N
XLogP3.62
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine?
The IUPAC name of cis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine (CID 147417207) is cis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for cis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for cis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine is N[C@@H]1CCCC[C@H]1C[C@H]1CCCN(c2cnc(C(F)(F)F)nc2)C1.
What is the InChIKey of cis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine?
The InChIKey is DRTOITQMTGXLEV-VNHYZAJKSA-N. The full InChI is InChI=1S/C17H25F3N4/c18-17(19,20)16-22-9-14(10-23-16)24-7-3-4-12(11-24)8-13-5-1-2-6-15(13)21/h9-10,12-13,15H,1-8,11,21H2/t12-,13+,15-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine?
cis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine has a molecular weight of 342.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 147417207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).