(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid

C31H32F3N3O8 — CID 119026208

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid
SMILESO=C(CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H32F3N3O8/c32-31(33,34)23-12-10-21(15-36-23)37-20-9-11-22(35-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(38)44-30-27(41)25(39)26(40)28(45-30)29(42)43/h5-12,14-17,25-28,30,37,39-41H,1-4,13H2,(H,42,43)/t16?,17?,25-,26-,27+,28-,30+/m0/s1
InChIKeyGUBAFVFKOYZHOJ-VXULDTMISA-N
MW631.60 g/mol
LogP4.01
Rot. Bonds8

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid (PubChem CID 119026208) has the molecular formula C31H32F3N3O8 and a molecular weight of 631.60 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid
PubChem CID119026208
Molecular FormulaC31H32F3N3O8
Molecular Weight631.60 g/mol
Exact Mass631.21
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid
SMILESO=C(CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H32F3N3O8/c32-31(33,34)23-12-10-21(15-36-23)37-20-9-11-22(35-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(38)44-30-27(41)25(39)26(40)28(45-30)29(42)43/h5-12,14-17,25-28,30,37,39-41H,1-4,13H2,(H,42,43)/t16?,17?,25-,26-,27+,28-,30+/m0/s1
InChIKeyGUBAFVFKOYZHOJ-VXULDTMISA-N
XLogP4.01
TPSA171.33 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.60
LogP ≤ 54.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid (CID 119026208) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid is O=C(CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid?
The InChIKey is GUBAFVFKOYZHOJ-VXULDTMISA-N. The full InChI is InChI=1S/C31H32F3N3O8/c32-31(33,34)23-12-10-21(15-36-23)37-20-9-11-22(35-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(38)44-30-27(41)25(39)26(40)28(45-30)29(42)43/h5-12,14-17,25-28,30,37,39-41H,1-4,13H2,(H,42,43)/t16?,17?,25-,26-,27+,28-,30+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid has a molecular weight of 631.60 g/mol, XLogP of 4.01, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 119026208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).