(1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C28H40F3N3O4 — CID 167221654

IUPAC(1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESO[C@@H]1[C@@H](Nc2ccnc(C(F)(F)F)n2)[C@H]2OC[C@](CC3CCC(CC4CCC(CC5CCC5)C4)C3)(O2)[C@@H]1O
InChIInChI=1S/C28H40F3N3O4/c29-28(30,31)26-32-9-8-21(34-26)33-22-23(35)24(36)27(15-37-25(22)38-27)14-20-7-6-19(13-20)12-18-5-4-17(11-18)10-16-2-1-3-16/h8-9,16-20,22-25,35-36H,1-7,10-15H2,(H,32,33,34)/t17?,18?,19?,20?,22-,23-,24-,25+,27+/m1/s1
InChIKeyIRWAROJCRLIGND-XPFKXPIDSA-N
MW539.64 g/mol
LogP4.93
Rot. Bonds8

About (1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 167221654) has the molecular formula C28H40F3N3O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID167221654
Molecular FormulaC28H40F3N3O4
Molecular Weight539.64 g/mol
Exact Mass539.30
IUPAC Name(1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESO[C@@H]1[C@@H](Nc2ccnc(C(F)(F)F)n2)[C@H]2OC[C@](CC3CCC(CC4CCC(CC5CCC5)C4)C3)(O2)[C@@H]1O
InChIInChI=1S/C28H40F3N3O4/c29-28(30,31)26-32-9-8-21(34-26)33-22-23(35)24(36)27(15-37-25(22)38-27)14-20-7-6-19(13-20)12-18-5-4-17(11-18)10-16-2-1-3-16/h8-9,16-20,22-25,35-36H,1-7,10-15H2,(H,32,33,34)/t17?,18?,19?,20?,22-,23-,24-,25+,27+/m1/s1
InChIKeyIRWAROJCRLIGND-XPFKXPIDSA-N
XLogP4.93
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Related Compounds

(3R,4R,5S)-2-[4-[3-(cyclopentylmethyl)cyclopentyl]cyclohexyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167221272
(3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167221293
(2S,3R,4R,5S)-5-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 167221294
(1S,2R,3R,4R,5S)-1-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclohexyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221668
(1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[2-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221672
(1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[[3-[[3-(cyclopentylmethyl)cyclobutyl]methyl]cyclopentyl]methyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221917
(1S,2R,3R,4R,5S)-1-[3-[2-[3-(cyclopentylmethyl)cyclobutyl]ethyl]cyclopentyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221918
(1S,2R,3R,4R,5S)-1-[[3-[2-[3-(2-cyclobutylethyl)cyclobutyl]ethyl]cyclobutyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221919
(1S,2R,3R,4R,5S)-1-methyl-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399965
(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171400147
(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
(1S,2R,3R,4R,5S)-1-propan-2-yl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953290

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 167221654) is (1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is O[C@@H]1[C@@H](Nc2ccnc(C(F)(F)F)n2)[C@H]2OC[C@](CC3CCC(CC4CCC(CC5CCC5)C4)C3)(O2)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is IRWAROJCRLIGND-XPFKXPIDSA-N. The full InChI is InChI=1S/C28H40F3N3O4/c29-28(30,31)26-32-9-8-21(34-26)33-22-23(35)24(36)27(15-37-25(22)38-27)14-20-7-6-19(13-20)12-18-5-4-17(11-18)10-16-2-1-3-16/h8-9,16-20,22-25,35-36H,1-7,10-15H2,(H,32,33,34)/t17?,18?,19?,20?,22-,23-,24-,25+,27+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 539.64 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclopentyl]methyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 167221654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).