(3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

C28H40F4N2O3 — CID 167221289

IUPAC(3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2nc(C(F)(F)F)ccc2F)COC(CC2CC(CCC3CCC(CC4CCC4)C3)C2)[C@@H]1O
InChIInChI=1S/C28H40F4N2O3/c29-21-8-9-24(28(30,31)32)34-27(21)33-22-15-37-23(26(36)25(22)35)14-20-12-19(13-20)7-5-17-4-6-18(11-17)10-16-2-1-3-16/h8-9,16-20,22-23,25-26,35-36H,1-7,10-15H2,(H,33,34)/t17?,18?,19?,20?,22-,23?,25+,26-/m0/s1
InChIKeyYKFQCRPQPCURSN-HQLFCIODSA-N
MW528.63 g/mol
LogP5.94
Rot. Bonds9

About (3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

(3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (PubChem CID 167221289) has the molecular formula C28H40F4N2O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is (3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
PubChem CID167221289
Molecular FormulaC28H40F4N2O3
Molecular Weight528.63 g/mol
Exact Mass528.30
IUPAC Name(3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2nc(C(F)(F)F)ccc2F)COC(CC2CC(CCC3CCC(CC4CCC4)C3)C2)[C@@H]1O
InChIInChI=1S/C28H40F4N2O3/c29-21-8-9-24(28(30,31)32)34-27(21)33-22-15-37-23(26(36)25(22)35)14-20-12-19(13-20)7-5-17-4-6-18(11-17)10-16-2-1-3-16/h8-9,16-20,22-23,25-26,35-36H,1-7,10-15H2,(H,33,34)/t17?,18?,19?,20?,22-,23?,25+,26-/m0/s1
InChIKeyYKFQCRPQPCURSN-HQLFCIODSA-N
XLogP5.94
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The IUPAC name of (3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (CID 167221289) is (3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The canonical SMILES for (3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is O[C@@H]1[C@@H](Nc2nc(C(F)(F)F)ccc2F)COC(CC2CC(CCC3CCC(CC4CCC4)C3)C2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The InChIKey is YKFQCRPQPCURSN-HQLFCIODSA-N. The full InChI is InChI=1S/C28H40F4N2O3/c29-21-8-9-24(28(30,31)32)34-27(21)33-22-15-37-23(26(36)25(22)35)14-20-12-19(13-20)7-5-17-4-6-18(11-17)10-16-2-1-3-16/h8-9,16-20,22-23,25-26,35-36H,1-7,10-15H2,(H,33,34)/t17?,18?,19?,20?,22-,23?,25+,26-/m0/s1.
What are the key properties of (3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
(3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol has a molecular weight of 528.63 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-[[3-[2-[3-(cyclobutylmethyl)cyclopentyl]ethyl]cyclobutyl]methyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).