(2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine

C16H27F2N5O — CID 124860694

IUPAC(2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(C[C@H]2CCCN2Cc2ncnn2CC(F)F)C[C@H](C)O1
InChIInChI=1S/C16H27F2N5O/c1-12-6-21(7-13(2)24-12)8-14-4-3-5-22(14)10-16-19-11-20-23(16)9-15(17)18/h11-15H,3-10H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyDGFGPIVQQWQFNN-HZSPNIEDSA-N
MW343.42 g/mol
LogP1.62
Rot. Bonds6

About (2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine

(2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine (PubChem CID 124860694) has the molecular formula C16H27F2N5O and a molecular weight of 343.42 g/mol. Its IUPAC name is (2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
PubChem CID124860694
Molecular FormulaC16H27F2N5O
Molecular Weight343.42 g/mol
Exact Mass343.22
IUPAC Name(2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(C[C@H]2CCCN2Cc2ncnn2CC(F)F)C[C@H](C)O1
InChIInChI=1S/C16H27F2N5O/c1-12-6-21(7-13(2)24-12)8-14-4-3-5-22(14)10-16-19-11-20-23(16)9-15(17)18/h11-15H,3-10H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyDGFGPIVQQWQFNN-HZSPNIEDSA-N
XLogP1.62
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine with MolForge

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Launch Full Analysis

Related Compounds

(3S*,4S*)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol
CID 77078671
4-[(2S)-4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine
CID 129621331
3,3-Difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]piperidine
CID 138011674
(6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine
CID 164637436
4-(2-Methylpropyl)-3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
CID 72129865
4-[4-[5-Methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine
CID 72855250
4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
CID 95773988
4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
CID 95773989
(2R,6R)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 100698372
(2R,6R)-4-[[(2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 100698383
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376951
4-[[1-[[2-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 119036171

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine (CID 124860694) is (2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine is C[C@@H]1CN(C[C@H]2CCCN2Cc2ncnn2CC(F)F)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine?
The InChIKey is DGFGPIVQQWQFNN-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H27F2N5O/c1-12-6-21(7-13(2)24-12)8-14-4-3-5-22(14)10-16-19-11-20-23(16)9-15(17)18/h11-15H,3-10H2,1-2H3/t12-,13+,14-/m1/s1.
What are the key properties of (2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine?
(2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine has a molecular weight of 343.42 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 124860694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).