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

C26H25F3N2O6 — CID 171557065

IUPACmethyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoate
SMILESCOC(=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/C26H25F3N2O6/c1-35-25(34)17-7-5-15(6-8-17)16-9-11-18(12-10-16)36-14-20-24(33)23(32)19(13-37-20)30-22-4-2-3-21(31-22)26(27,28)29/h2-12,19-20,23-24,32-33H,13-14H2,1H3,(H,30,31)/t19-,20+,23+,24-/m0/s1
InChIKeyUPFJFDJEMDHFML-TYJFDUFHSA-N
MW518.49 g/mol
LogP3.53
Rot. Bonds7

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

methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoate (PubChem CID 171557065) has the molecular formula C26H25F3N2O6 and a molecular weight of 518.49 g/mol. Its IUPAC name is methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoate
PubChem CID171557065
Molecular FormulaC26H25F3N2O6
Molecular Weight518.49 g/mol
Exact Mass518.17
IUPAC Namemethyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoate
SMILESCOC(=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/C26H25F3N2O6/c1-35-25(34)17-7-5-15(6-8-17)16-9-11-18(12-10-16)36-14-20-24(33)23(32)19(13-37-20)30-22-4-2-3-21(31-22)26(27,28)29/h2-12,19-20,23-24,32-33H,13-14H2,1H3,(H,30,31)/t19-,20+,23+,24-/m0/s1
InChIKeyUPFJFDJEMDHFML-TYJFDUFHSA-N
XLogP3.53
TPSA110.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866516
(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
(2S)-2-tert-butoxy-2-[2,5-dimethyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-6-[[2-(trifluoromethoxy)benzoyl]amino]-3-pyridyl]acetic acid
CID 129907751
6-(1,3-Dihydroxypropan-2-ylamino)-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66799767
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(2-methoxyethylamino)-2-methyl-3-pyridyl]acetic acid
CID 135216141
3-(3-Fluorophenyl)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoic acid
CID 9802961

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoate (CID 171557065) is methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoate is COC(=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 methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoate?
The InChIKey is UPFJFDJEMDHFML-TYJFDUFHSA-N. The full InChI is InChI=1S/C26H25F3N2O6/c1-35-25(34)17-7-5-15(6-8-17)16-9-11-18(12-10-16)36-14-20-24(33)23(32)19(13-37-20)30-22-4-2-3-21(31-22)26(27,28)29/h2-12,19-20,23-24,32-33H,13-14H2,1H3,(H,30,31)/t19-,20+,23+,24-/m0/s1.
What are the key properties of methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoate?
methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoate has a molecular weight of 518.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]phenyl]benzoate is sourced from PubChem (CID 171557065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).