(1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol

C14H18F5N3O2 — CID 178007711

IUPAC(1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
SMILESCCC[C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CC1(F)F
InChIInChI=1S/C14H18F5N3O2/c1-2-3-7-11(23)12(24)8(4-13(7,15)16)21-10-6-20-5-9(22-10)14(17,18)19/h5-8,11-12,23-24H,2-4H2,1H3,(H,21,22)/t7-,8+,11+,12-/m1/s1
InChIKeyLGUSIGNNKBZTRP-UFGYURQFSA-N
MW355.31 g/mol
LogP2.45
Rot. Bonds4

About (1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol

(1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol (PubChem CID 178007711) has the molecular formula C14H18F5N3O2 and a molecular weight of 355.31 g/mol. Its IUPAC name is (1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
PubChem CID178007711
Molecular FormulaC14H18F5N3O2
Molecular Weight355.31 g/mol
Exact Mass355.13
IUPAC Name(1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
SMILESCCC[C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CC1(F)F
InChIInChI=1S/C14H18F5N3O2/c1-2-3-7-11(23)12(24)8(4-13(7,15)16)21-10-6-20-5-9(22-10)14(17,18)19/h5-8,11-12,23-24H,2-4H2,1H3,(H,21,22)/t7-,8+,11+,12-/m1/s1
InChIKeyLGUSIGNNKBZTRP-UFGYURQFSA-N
XLogP2.45
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5R)-2-methyl-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557284
(1R,2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171557488
(2S,3S,6S)-3-butyl-2-hydroxy-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexan-1-one
CID 171557705
(2S)-3-(2-methylpropyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171557946
3-(2-Methylpropyl)cyclohexane-1,2-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171558116
trans-(2S,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171558147
(2S)-3-ethyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171558170
(1R,2S,3R,4S,6S)-4-fluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171558605
(2R,3R,4R,5S)-2-(2-methylpropyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558635
(1R,2S,3R,6S)-4,4-difluoro-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171558848
(2S,3R,6S)-3-(hydroxymethyl)-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol
CID 171558870
2-Butan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol;methanol
CID 177015702

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
The IUPAC name of (1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol (CID 178007711) is (1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
The canonical SMILES for (1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol is CCC[C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CC1(F)F.
What is the InChIKey of (1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
The InChIKey is LGUSIGNNKBZTRP-UFGYURQFSA-N. The full InChI is InChI=1S/C14H18F5N3O2/c1-2-3-7-11(23)12(24)8(4-13(7,15)16)21-10-6-20-5-9(22-10)14(17,18)19/h5-8,11-12,23-24H,2-4H2,1H3,(H,21,22)/t7-,8+,11+,12-/m1/s1.
What are the key properties of (1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol?
(1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol has a molecular weight of 355.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S)-4,4-difluoro-3-propyl-6-[[6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 178007711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).