4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid

C25H23F3N2O6 — CID 171556997

IUPAC4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C25H23F3N2O6/c26-25(27,28)20-2-1-3-21(30-20)29-18-12-36-19(23(32)22(18)31)13-35-17-10-8-15(9-11-17)14-4-6-16(7-5-14)24(33)34/h1-11,18-19,22-23,31-32H,12-13H2,(H,29,30)(H,33,34)/t18-,19+,22+,23-/m0/s1
InChIKeyOMBOBGDIWSAUQX-CSGUBPAMSA-N
MW504.46 g/mol
LogP3.45
Rot. Bonds7

About 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid

4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid (PubChem CID 171556997) has the molecular formula C25H23F3N2O6 and a molecular weight of 504.46 g/mol. Its IUPAC name is 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid
PubChem CID171556997
Molecular FormulaC25H23F3N2O6
Molecular Weight504.46 g/mol
Exact Mass504.15
IUPAC Name4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C25H23F3N2O6/c26-25(27,28)20-2-1-3-21(30-20)29-18-12-36-19(23(32)22(18)31)13-35-17-10-8-15(9-11-17)14-4-6-16(7-5-14)24(33)34/h1-11,18-19,22-23,31-32H,12-13H2,(H,29,30)(H,33,34)/t18-,19+,22+,23-/m0/s1
InChIKeyOMBOBGDIWSAUQX-CSGUBPAMSA-N
XLogP3.45
TPSA121.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 68901306
4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid
CID 16223251
(2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665495
(2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68898863
(2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68900657
(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 69244056
(3S)-3-benzamido-4-[4-[3-[(6-methyl-2-pyridinyl)amino]propoxy]phenyl]butanoic acid
CID 16663331
6-(1,3-Dihydroxypropan-2-ylamino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66799767
3-(3-Fluorophenyl)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoic acid
CID 9802961
(+/-)-4-[4-[2-[6-(Methylamino)pyridin-2-yl]-1-ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 9868762
Ethyl (+/-)-4-[4-[2-[6-(methylamino)pyridin-2-yl]-1 ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl)butanoate
CID 20775658
(2S)-2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24864355

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid (CID 171556997) is 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid is O=C(O)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 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid?
The InChIKey is OMBOBGDIWSAUQX-CSGUBPAMSA-N. The full InChI is InChI=1S/C25H23F3N2O6/c26-25(27,28)20-2-1-3-21(30-20)29-18-12-36-19(23(32)22(18)31)13-35-17-10-8-15(9-11-17)14-4-6-16(7-5-14)24(33)34/h1-11,18-19,22-23,31-32H,12-13H2,(H,29,30)(H,33,34)/t18-,19+,22+,23-/m0/s1.
What are the key properties of 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid?
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid has a molecular weight of 504.46 g/mol, XLogP of 3.45, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 171556997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).