(2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol

C28H30F7N3O8 — CID 134984917

IUPAC(2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@@H]1[C@H](N([C@@H]2[C@@H]3OCC(O3)[C@@H](OCc3ccccc3)[C@@H]2O)N(N(F)C(F)(F)F)C(F)(F)F)[C@@H]2OCC(O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H30F7N3O8/c29-27(30,31)37(35)38(28(32,33)34)36(19-21(39)23(17-13-43-25(19)45-17)41-11-15-7-3-1-4-8-15)20-22(40)24(18-14-44-26(20)46-18)42-12-16-9-5-2-6-10-16/h1-10,17-26,39-40H,11-14H2/t17?,18?,19-,20-,21+,22+,23+,24+,25+,26+/m0/s1
InChIKeyKUZNJGYATRGUML-LMYBWDTPSA-N
MW669.55 g/mol
LogP2.79
Rot. Bonds10

About (2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol

(2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 134984917) has the molecular formula C28H30F7N3O8 and a molecular weight of 669.55 g/mol. Its IUPAC name is (2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID134984917
Molecular FormulaC28H30F7N3O8
Molecular Weight669.55 g/mol
Exact Mass669.19
IUPAC Name(2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@@H]1[C@H](N([C@@H]2[C@@H]3OCC(O3)[C@@H](OCc3ccccc3)[C@@H]2O)N(N(F)C(F)(F)F)C(F)(F)F)[C@@H]2OCC(O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H30F7N3O8/c29-27(30,31)37(35)38(28(32,33)34)36(19-21(39)23(17-13-43-25(19)45-17)41-11-15-7-3-1-4-8-15)20-22(40)24(18-14-44-26(20)46-18)42-12-16-9-5-2-6-10-16/h1-10,17-26,39-40H,11-14H2/t17?,18?,19-,20-,21+,22+,23+,24+,25+,26+/m0/s1
InChIKeyKUZNJGYATRGUML-LMYBWDTPSA-N
XLogP2.79
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

(2S,3R,4S,5R)-4-[fluoro-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 134883551
(2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-[trifluoromethyl-(trifluoromethylamino)amino]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 134984918
(2S,3R,4S,5R)-4-[[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 134883723
(2R,4aR,6R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 134926767
(3S,4S,6S)-6-[[(1S,2S,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methyl-4-phenylmethoxyoxan-3-ol
CID 118026638
(1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4S)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 160411966
(1R,2S,4S)-4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane;(1R,2S,4R)-4-azido-6,8-dioxabicyclo[3.2.1]octane-2,3-diol;methane
CID 160682098
(2R,4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11212452
(2R,4aR,6R,7R,8S,8aS)-7-[(2S)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11487111
(2S,3R,4S,5S,6R)-2-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57521946
(4aR,6R,7R,8S,8aS)-7-[(2S)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 102572419
(4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 102572433

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 134984917) is (2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol is O[C@@H]1[C@H](N([C@@H]2[C@@H]3OCC(O3)[C@@H](OCc3ccccc3)[C@@H]2O)N(N(F)C(F)(F)F)C(F)(F)F)[C@@H]2OCC(O2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is KUZNJGYATRGUML-LMYBWDTPSA-N. The full InChI is InChI=1S/C28H30F7N3O8/c29-27(30,31)37(35)38(28(32,33)34)36(19-21(39)23(17-13-43-25(19)45-17)41-11-15-7-3-1-4-8-15)20-22(40)24(18-14-44-26(20)46-18)42-12-16-9-5-2-6-10-16/h1-10,17-26,39-40H,11-14H2/t17?,18?,19-,20-,21+,22+,23+,24+,25+,26+/m0/s1.
What are the key properties of (2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 669.55 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-4-[[[fluoro(trifluoromethyl)amino]-(trifluoromethyl)amino]-[(2S,3R,4S,5R)-3-hydroxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 134984917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).