(2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol

C28H42F3N3O4 — CID 174026636

IUPAC(2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol
SMILESC[C@]1(CC2CCC(CC3CCC(CC4CCC4)C3)C2)O[C@H](O)[C@H](Nc2ccnc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H42F3N3O4/c1-27(15-20-8-7-19(14-20)13-18-6-5-17(12-18)11-16-3-2-4-16)24(36)23(35)22(25(37)38-27)33-21-9-10-32-26(34-21)28(29,30)31/h9-10,16-20,22-25,35-37H,2-8,11-15H2,1H3,(H,32,33,34)/t17?,18?,19?,20?,22-,23-,24-,25+,27-/m1/s1
InChIKeyWVJXBSHPMXHNRG-KZYMLKSMSA-N
MW541.66 g/mol
LogP4.91
Rot. Bonds8

About (2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol

(2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol (PubChem CID 174026636) has the molecular formula C28H42F3N3O4 and a molecular weight of 541.66 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol
PubChem CID174026636
Molecular FormulaC28H42F3N3O4
Molecular Weight541.66 g/mol
Exact Mass541.31
IUPAC Name(2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol
SMILESC[C@]1(CC2CCC(CC3CCC(CC4CCC4)C3)C2)O[C@H](O)[C@H](Nc2ccnc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H42F3N3O4/c1-27(15-20-8-7-19(14-20)13-18-6-5-17(12-18)11-16-3-2-4-16)24(36)23(35)22(25(37)38-27)33-21-9-10-32-26(34-21)28(29,30)31/h9-10,16-20,22-25,35-37H,2-8,11-15H2,1H3,(H,32,33,34)/t17?,18?,19?,20?,22-,23-,24-,25+,27-/m1/s1
InChIKeyWVJXBSHPMXHNRG-KZYMLKSMSA-N
XLogP4.91
TPSA107.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol (CID 174026636) is (2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol is C[C@]1(CC2CCC(CC3CCC(CC4CCC4)C3)C2)O[C@H](O)[C@H](Nc2ccnc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol?
The InChIKey is WVJXBSHPMXHNRG-KZYMLKSMSA-N. The full InChI is InChI=1S/C28H42F3N3O4/c1-27(15-20-8-7-19(14-20)13-18-6-5-17(12-18)11-16-3-2-4-16)24(36)23(35)22(25(37)38-27)33-21-9-10-32-26(34-21)28(29,30)31/h9-10,16-20,22-25,35-37H,2-8,11-15H2,1H3,(H,32,33,34)/t17?,18?,19?,20?,22-,23-,24-,25+,27-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol?
(2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol has a molecular weight of 541.66 g/mol, XLogP of 4.91, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-6-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-6-methyl-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-2,4,5-triol is sourced from PubChem (CID 174026636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).