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

C28H34F4N2O3 — CID 167221667

IUPAC(3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-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(c2ccc(CC3CCC(CC4CCC4)C3)cc2)[C@@H]1O
InChIInChI=1S/C28H34F4N2O3/c29-21-10-11-23(28(30,31)32)34-27(21)33-22-15-37-26(25(36)24(22)35)20-8-6-17(7-9-20)13-19-5-4-18(14-19)12-16-2-1-3-16/h6-11,16,18-19,22,24-26,35-36H,1-5,12-15H2,(H,33,34)/t18?,19?,22-,24+,25+,26?/m0/s1
InChIKeyGBVSPBVPCZRXTB-NUJCRFLOSA-N
MW522.58 g/mol
LogP5.66
Rot. Bonds7

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

(3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (PubChem CID 167221667) has the molecular formula C28H34F4N2O3 and a molecular weight of 522.58 g/mol. Its IUPAC name is (3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
PubChem CID167221667
Molecular FormulaC28H34F4N2O3
Molecular Weight522.58 g/mol
Exact Mass522.25
IUPAC Name(3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-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(c2ccc(CC3CCC(CC4CCC4)C3)cc2)[C@@H]1O
InChIInChI=1S/C28H34F4N2O3/c29-21-10-11-23(28(30,31)32)34-27(21)33-22-15-37-26(25(36)24(22)35)20-8-6-17(7-9-20)13-19-5-4-18(14-19)12-16-2-1-3-16/h6-11,16,18-19,22,24-26,35-36H,1-5,12-15H2,(H,33,34)/t18?,19?,22-,24+,25+,26?/m0/s1
InChIKeyGBVSPBVPCZRXTB-NUJCRFLOSA-N
XLogP5.66
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The IUPAC name of (3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (CID 167221667) is (3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The canonical SMILES for (3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-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(c2ccc(CC3CCC(CC4CCC4)C3)cc2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The InChIKey is GBVSPBVPCZRXTB-NUJCRFLOSA-N. The full InChI is InChI=1S/C28H34F4N2O3/c29-21-10-11-23(28(30,31)32)34-27(21)33-22-15-37-26(25(36)24(22)35)20-8-6-17(7-9-20)13-19-5-4-18(14-19)12-16-2-1-3-16/h6-11,16,18-19,22,24-26,35-36H,1-5,12-15H2,(H,33,34)/t18?,19?,22-,24+,25+,26?/m0/s1.
What are the key properties of (3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
(3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol has a molecular weight of 522.58 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).