(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

C28H39ClF3N3O4 — CID 167221917

IUPAC(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
SMILESO[C@@H]1[C@@H](Nc2ncc(C(F)(F)F)c(Cl)n2)[C@H]2OC[C@](CC3CCC(CC4CC(CC5CCCC5)C4)C3)(O2)[C@@H]1O
InChIInChI=1S/C28H39ClF3N3O4/c29-24-20(28(30,31)32)13-33-26(35-24)34-21-22(36)23(37)27(14-38-25(21)39-27)12-17-6-5-16(8-17)9-19-10-18(11-19)7-15-3-1-2-4-15/h13,15-19,21-23,25,36-37H,1-12,14H2,(H,33,34,35)/t16?,17?,18?,19?,21-,22-,23-,25+,27+/m1/s1
InChIKeyQGSDZTBZIOBLSC-PNCZASTRSA-N
MW574.08 g/mol
LogP5.58
Rot. Bonds8

About (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

(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 (PubChem CID 167221917) has the molecular formula C28H39ClF3N3O4 and a molecular weight of 574.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167221917
Molecular FormulaC28H39ClF3N3O4
Molecular Weight574.08 g/mol
Exact Mass573.26
IUPAC Name(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
SMILESO[C@@H]1[C@@H](Nc2ncc(C(F)(F)F)c(Cl)n2)[C@H]2OC[C@](CC3CCC(CC4CC(CC5CCCC5)C4)C3)(O2)[C@@H]1O
InChIInChI=1S/C28H39ClF3N3O4/c29-24-20(28(30,31)32)13-33-26(35-24)34-21-22(36)23(37)27(14-38-25(21)39-27)12-17-6-5-16(8-17)9-19-10-18(11-19)7-15-3-1-2-4-15/h13,15-19,21-23,25,36-37H,1-12,14H2,(H,33,34,35)/t16?,17?,18?,19?,21-,22-,23-,25+,27+/m1/s1
InChIKeyQGSDZTBZIOBLSC-PNCZASTRSA-N
XLogP5.58
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.08
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-[[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
(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-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221862
(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)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 170982732
(1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399920
(1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399953
(1S,2R,3R,4R,5S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399971
(1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399996

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1[C@@H](Nc2ncc(C(F)(F)F)c(Cl)n2)[C@H]2OC[C@](CC3CCC(CC4CC(CC5CCCC5)C4)C3)(O2)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is QGSDZTBZIOBLSC-PNCZASTRSA-N. The full InChI is InChI=1S/C28H39ClF3N3O4/c29-24-20(28(30,31)32)13-33-26(35-24)34-21-22(36)23(37)27(14-38-25(21)39-27)12-17-6-5-16(8-17)9-19-10-18(11-19)7-15-3-1-2-4-15/h13,15-19,21-23,25,36-37H,1-12,14H2,(H,33,34,35)/t16?,17?,18?,19?,21-,22-,23-,25+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 574.08 g/mol, XLogP of 5.58, 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)-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 is sourced from PubChem (CID 167221917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).