(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide

C32H37F2N7O6 — CID 166832018

IUPAC(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide
SMILESCC(C)N(C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O)[C@@H]1CCC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C32H37F2N7O6/c1-17(2)41(25-11-5-10-24(28(25)43)39-14-22(35-37-39)18-6-3-8-20(33)12-18)32(46)31-30(45)27(29(44)26(16-42)47-31)40-15-23(36-38-40)19-7-4-9-21(34)13-19/h3-4,6-9,12-15,17,24-31,42-45H,5,10-11,16H2,1-2H3/t24-,25+,26+,27-,28+,29-,30+,31+/m0/s1
InChIKeyZXLDEVKRPUBFOW-CXLOJRRGSA-N
MW653.69 g/mol
LogP1.90
Rot. Bonds8

About (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide

(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide (PubChem CID 166832018) has the molecular formula C32H37F2N7O6 and a molecular weight of 653.69 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide
PubChem CID166832018
Molecular FormulaC32H37F2N7O6
Molecular Weight653.69 g/mol
Exact Mass653.28
IUPAC Name(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide
SMILESCC(C)N(C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O)[C@@H]1CCC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C32H37F2N7O6/c1-17(2)41(25-11-5-10-24(28(25)43)39-14-22(35-37-39)18-6-3-8-20(33)12-18)32(46)31-30(45)27(29(44)26(16-42)47-31)40-15-23(36-38-40)19-7-4-9-21(34)13-19/h3-4,6-9,12-15,17,24-31,42-45H,5,10-11,16H2,1-2H3/t24-,25+,26+,27-,28+,29-,30+,31+/m0/s1
InChIKeyZXLDEVKRPUBFOW-CXLOJRRGSA-N
XLogP1.90
TPSA171.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.69
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide with MolForge

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Related Compounds

4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(3S,4R,5R)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-3-yl]-3,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide
CID 175855477
N-[(3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylprop-2-ynamide
CID 142471638
3,4-difluoro-N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide
CID 146408010
3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide
CID 142471997
[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 166525711
(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 118507865
(2S,3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 140820580
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 129261745
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 126624445
N-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 169321998
(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-N-[2-(4-hydroxyanilino)ethyl]-6-(2-hydroxyethyl)-N-methyloxane-2-carboxamide
CID 167063289
N-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 165382636

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide (CID 166832018) is (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide is CC(C)N(C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O)[C@@H]1CCC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide?
The InChIKey is ZXLDEVKRPUBFOW-CXLOJRRGSA-N. The full InChI is InChI=1S/C32H37F2N7O6/c1-17(2)41(25-11-5-10-24(28(25)43)39-14-22(35-37-39)18-6-3-8-20(33)12-18)32(46)31-30(45)27(29(44)26(16-42)47-31)40-15-23(36-38-40)19-7-4-9-21(34)13-19/h3-4,6-9,12-15,17,24-31,42-45H,5,10-11,16H2,1-2H3/t24-,25+,26+,27-,28+,29-,30+,31+/m0/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide?
(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide has a molecular weight of 653.69 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1R,2S,3S)-3-[4-(3-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]-3,5-dihydroxy-6-(hydroxymethyl)-N-propan-2-yloxane-2-carboxamide is sourced from PubChem (CID 166832018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).