(2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

C27H29F3N2O4 — CID 178008569

IUPAC(2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESCC(C)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C27H29F3N2O4/c1-16(2)17-6-8-18(9-7-17)19-10-12-20(13-11-19)35-15-22-26(34)25(33)21(14-36-22)31-24-5-3-4-23(32-24)27(28,29)30/h3-13,16,21-22,25-26,33-34H,14-15H2,1-2H3,(H,31,32)/t21-,22+,25+,26-/m0/s1
InChIKeyBYQIOPYYBDEXGP-VNRZQXBUSA-N
MW502.53 g/mol
LogP4.87
Rot. Bonds7

About (2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (PubChem CID 178008569) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
PubChem CID178008569
Molecular FormulaC27H29F3N2O4
Molecular Weight502.53 g/mol
Exact Mass502.21
IUPAC Name(2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESCC(C)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C27H29F3N2O4/c1-16(2)17-6-8-18(9-7-17)19-10-12-20(13-11-19)35-15-22-26(34)25(33)21(14-36-22)31-24-5-3-4-23(32-24)27(28,29)30/h3-13,16,21-22,25-26,33-34H,14-15H2,1-2H3,(H,31,32)/t21-,22+,25+,26-/m0/s1
InChIKeyBYQIOPYYBDEXGP-VNRZQXBUSA-N
XLogP4.87
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-phenyl-2-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]amino]ethanol
CID 57918611
N-[(1S)-1-[4-[(3S,4R)-4-methoxy-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668890
6-[[(3R,4R)-4-(4-phenylphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 49864878
US9656959, Example 66
CID 57405555
US10633389, Example 62-1
CID 85472806
US10633389, Example 64-1
CID 85472808
US10633389, Example 658-1a
CID 118881348
US10633389, Example 628-1a
CID 118883672
US10633389, Example 630-1a
CID 118883934
2,3-dihydroxy-N-(6-(4-(4-(trifluoromethyl)phenoxy)phenyl)pyridin-2-yl)propanamide
CID 57405901
US10633389, Example 61-1
CID 117606853
[6-[[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylamino]-2-pyridinyl]methanol
CID 99792062

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (CID 178008569) is (2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is CC(C)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The InChIKey is BYQIOPYYBDEXGP-VNRZQXBUSA-N. The full InChI is InChI=1S/C27H29F3N2O4/c1-16(2)17-6-8-18(9-7-17)19-10-12-20(13-11-19)35-15-22-26(34)25(33)21(14-36-22)31-24-5-3-4-23(32-24)27(28,29)30/h3-13,16,21-22,25-26,33-34H,14-15H2,1-2H3,(H,31,32)/t21-,22+,25+,26-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol has a molecular weight of 502.53 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[[4-(4-propan-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is sourced from PubChem (CID 178008569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).