(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

C28H40F3N3O4 — CID 167221668

IUPAC(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
SMILESO[C@@H]1[C@@H](Nc2ccnc(C(F)(F)F)n2)[C@H]2OC[C@](C3CCC(CC4CCC(CC5CCC5)C4)CC3)(O2)[C@@H]1O
InChIInChI=1S/C28H40F3N3O4/c29-28(30,31)26-32-11-10-21(34-26)33-22-23(35)24(36)27(15-37-25(22)38-27)20-8-6-17(7-9-20)13-19-5-4-18(14-19)12-16-2-1-3-16/h10-11,16-20,22-25,35-36H,1-9,12-15H2,(H,32,33,34)/t17?,18?,19?,20?,22-,23-,24-,25+,27-/m1/s1
InChIKeyFXIOLBAZEWSDHK-KZYMLKSMSA-N
MW539.64 g/mol
LogP4.93
Rot. Bonds7

About (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

(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 (PubChem CID 167221668) has the molecular formula C28H40F3N3O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167221668
Molecular FormulaC28H40F3N3O4
Molecular Weight539.64 g/mol
Exact Mass539.30
IUPAC Name(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
SMILESO[C@@H]1[C@@H](Nc2ccnc(C(F)(F)F)n2)[C@H]2OC[C@](C3CCC(CC4CCC(CC5CCC5)C4)CC3)(O2)[C@@H]1O
InChIInChI=1S/C28H40F3N3O4/c29-28(30,31)26-32-11-10-21(34-26)33-22-23(35)24(36)27(15-37-25(22)38-27)20-8-6-17(7-9-20)13-19-5-4-18(14-19)12-16-2-1-3-16/h10-11,16-20,22-25,35-36H,1-9,12-15H2,(H,32,33,34)/t17?,18?,19?,20?,22-,23-,24-,25+,27-/m1/s1
InChIKeyFXIOLBAZEWSDHK-KZYMLKSMSA-N
XLogP4.93
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
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-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclohexyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1[C@@H](Nc2ccnc(C(F)(F)F)n2)[C@H]2OC[C@](C3CCC(CC4CCC(CC5CCC5)C4)CC3)(O2)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is FXIOLBAZEWSDHK-KZYMLKSMSA-N. The full InChI is InChI=1S/C28H40F3N3O4/c29-28(30,31)26-32-11-10-21(34-26)33-22-23(35)24(36)27(15-37-25(22)38-27)20-8-6-17(7-9-20)13-19-5-4-18(14-19)12-16-2-1-3-16/h10-11,16-20,22-25,35-36H,1-9,12-15H2,(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-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclohexyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(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 has a molecular weight of 539.64 g/mol, XLogP of 4.93, 7 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-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]cyclohexyl]-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 167221668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).