trans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol

C16H22F3N3O — CID 100685363

IUPACtrans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol
SMILESCc1cc(C(F)(F)F)nc(N2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)n1
InChIInChI=1S/C16H22F3N3O/c1-10-9-14(16(17,18)19)21-15(20-10)22-8-4-6-12(22)11-5-2-3-7-13(11)23/h9,11-13,23H,2-8H2,1H3/t11-,12+,13-/m0/s1
InChIKeyMZOSHLIJPDSQQR-XQQFMLRXSA-N
MW329.37 g/mol
LogP3.32
Rot. Bonds2

About trans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol

trans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol (PubChem CID 100685363) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol
PubChem CID100685363
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Nametrans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol
SMILESCc1cc(C(F)(F)F)nc(N2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)n1
InChIInChI=1S/C16H22F3N3O/c1-10-9-14(16(17,18)19)21-15(20-10)22-8-4-6-12(22)11-5-2-3-7-13(11)23/h9,11-13,23H,2-8H2,1H3/t11-,12+,13-/m0/s1
InChIKeyMZOSHLIJPDSQQR-XQQFMLRXSA-N
XLogP3.32
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol (CID 100685363) is trans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol is Cc1cc(C(F)(F)F)nc(N2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)n1.
What is the InChIKey of trans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol?
The InChIKey is MZOSHLIJPDSQQR-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-10-9-14(16(17,18)19)21-15(20-10)22-8-4-6-12(22)11-5-2-3-7-13(11)23/h9,11-13,23H,2-8H2,1H3/t11-,12+,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol?
trans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol has a molecular weight of 329.37 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 100685363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).