(3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol

C27H28F3N3O4 — CID 171558675

IUPAC(3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol
SMILESCC(C)c1ccc(Cc2ccc3c(c2)CC2(OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)O3)cc1
InChIInChI=1S/C27H28F3N3O4/c1-15(2)18-6-3-16(4-7-18)9-17-5-8-21-19(10-17)11-26(37-21)25(24(35)20(34)14-36-26)33-23-13-31-12-22(32-23)27(28,29)30/h3-8,10,12-13,15,20,24-25,34-35H,9,11,14H2,1-2H3,(H,32,33)/t20-,24-,25+,26?/m0/s1
InChIKeyMIZRADVGLKJWOY-CGNAOQOPSA-N
MW515.53 g/mol
LogP4.07
Rot. Bonds5

About (3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol

(3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol (PubChem CID 171558675) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is (3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol.

Molecular Properties

Compound Name(3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol
PubChem CID171558675
Molecular FormulaC27H28F3N3O4
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC Name(3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol
SMILESCC(C)c1ccc(Cc2ccc3c(c2)CC2(OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)O3)cc1
InChIInChI=1S/C27H28F3N3O4/c1-15(2)18-6-3-16(4-7-18)9-17-5-8-21-19(10-17)11-26(37-21)25(24(35)20(34)14-36-26)33-23-13-31-12-22(32-23)27(28,29)30/h3-8,10,12-13,15,20,24-25,34-35H,9,11,14H2,1-2H3,(H,32,33)/t20-,24-,25+,26?/m0/s1
InChIKeyMIZRADVGLKJWOY-CGNAOQOPSA-N
XLogP4.07
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol with MolForge

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Related Compounds

2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid
CID 167221970
2-[4-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxymethyl]phenoxy]acetic acid
CID 170982739
methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoate
CID 171556610
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(phenoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557650
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid
CID 171557688
(2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558333
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(4-phenylphenoxy)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171558630
(2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558634
(2R,3R,4R,5S)-2-[[4-(4-methylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558772
4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid
CID 171558876
(2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 177015754
(2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol
CID 178008296

Frequently Asked Questions

What is the IUPAC name of (3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol?
The IUPAC name of (3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol (CID 171558675) is (3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol.
What is the SMILES notation for (3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol?
The canonical SMILES for (3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol is CC(C)c1ccc(Cc2ccc3c(c2)CC2(OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)O3)cc1.
What is the InChIKey of (3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol?
The InChIKey is MIZRADVGLKJWOY-CGNAOQOPSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c1-15(2)18-6-3-16(4-7-18)9-17-5-8-21-19(10-17)11-26(37-21)25(24(35)20(34)14-36-26)33-23-13-31-12-22(32-23)27(28,29)30/h3-8,10,12-13,15,20,24-25,34-35H,9,11,14H2,1-2H3,(H,32,33)/t20-,24-,25+,26?/m0/s1.
What are the key properties of (3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol?
(3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol has a molecular weight of 515.53 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol is sourced from PubChem (CID 171558675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).