(2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol

C29H44F3N3O5 — CID 167222087

IUPAC(2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESCOc1cc(N[C@H]2CO[C@](CO)(CC3CC(CCC4CCC(C5CCCC5)C4)C3)[C@H](O)[C@@H]2O)nc(C(F)(F)F)n1
InChIInChI=1S/C29H44F3N3O5/c1-39-24-13-23(34-27(35-24)29(30,31)32)33-22-15-40-28(16-36,26(38)25(22)37)14-19-10-18(11-19)7-6-17-8-9-21(12-17)20-4-2-3-5-20/h13,17-22,25-26,36-38H,2-12,14-16H2,1H3,(H,33,34,35)/t17?,18?,19?,21?,22-,25+,26+,28-/m0/s1
InChIKeyQPHANJVLPCPPLX-IRCFRSLHSA-N
MW571.68 g/mol
LogP4.57
Rot. Bonds10

About (2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol

(2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (PubChem CID 167222087) has the molecular formula C29H44F3N3O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
PubChem CID167222087
Molecular FormulaC29H44F3N3O5
Molecular Weight571.68 g/mol
Exact Mass571.32
IUPAC Name(2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESCOc1cc(N[C@H]2CO[C@](CO)(CC3CC(CCC4CCC(C5CCCC5)C4)C3)[C@H](O)[C@@H]2O)nc(C(F)(F)F)n1
InChIInChI=1S/C29H44F3N3O5/c1-39-24-13-23(34-27(35-24)29(30,31)32)33-22-15-40-28(16-36,26(38)25(22)37)14-19-10-18(11-19)7-6-17-8-9-21(12-17)20-4-2-3-5-20/h13,17-22,25-26,36-38H,2-12,14-16H2,1H3,(H,33,34,35)/t17?,18?,19?,21?,22-,25+,26+,28-/m0/s1
InChIKeyQPHANJVLPCPPLX-IRCFRSLHSA-N
XLogP4.57
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 165180122
(1S,2R,3R,4R,5S)-1-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221424

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (CID 167222087) is (2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is COc1cc(N[C@H]2CO[C@](CO)(CC3CC(CCC4CCC(C5CCCC5)C4)C3)[C@H](O)[C@@H]2O)nc(C(F)(F)F)n1.
What is the InChIKey of (2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The InChIKey is QPHANJVLPCPPLX-IRCFRSLHSA-N. The full InChI is InChI=1S/C29H44F3N3O5/c1-39-24-13-23(34-27(35-24)29(30,31)32)33-22-15-40-28(16-36,26(38)25(22)37)14-19-10-18(11-19)7-6-17-8-9-21(12-17)20-4-2-3-5-20/h13,17-22,25-26,36-38H,2-12,14-16H2,1H3,(H,33,34,35)/t17?,18?,19?,21?,22-,25+,26+,28-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
(2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol has a molecular weight of 571.68 g/mol, XLogP of 4.57, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167222087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).