(2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

C29H24F3NO4 — CID 118526324

IUPAC(2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2Cc3cc(OCc4ccc5c(c4)C(c4ccccc4C(F)(F)F)CC54COC4)ncc3[C@@H]21
InChIInChI=1S/C29H24F3NO4/c30-29(31,32)23-4-2-1-3-17(23)20-10-28(13-36-14-28)22-6-5-15(7-18(20)22)12-37-24-9-16-8-19-25(21(16)11-33-24)26(19)27(34)35/h1-7,9,11,19-20,25-26H,8,10,12-14H2,(H,34,35)/t19-,20?,25-,26+/m1/s1
InChIKeyQBBZCNUCJDTMMQ-KXNZWBDNSA-N
MW507.51 g/mol
LogP5.45
Rot. Bonds5

About (2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

(2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (PubChem CID 118526324) has the molecular formula C29H24F3NO4 and a molecular weight of 507.51 g/mol. Its IUPAC name is (2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
PubChem CID118526324
Molecular FormulaC29H24F3NO4
Molecular Weight507.51 g/mol
Exact Mass507.17
IUPAC Name(2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2Cc3cc(OCc4ccc5c(c4)C(c4ccccc4C(F)(F)F)CC54COC4)ncc3[C@@H]21
InChIInChI=1S/C29H24F3NO4/c30-29(31,32)23-4-2-1-3-17(23)20-10-28(13-36-14-28)22-6-5-15(7-18(20)22)12-37-24-9-16-8-19-25(21(16)11-33-24)26(19)27(34)35/h1-7,9,11,19-20,25-26H,8,10,12-14H2,(H,34,35)/t19-,20?,25-,26+/m1/s1
InChIKeyQBBZCNUCJDTMMQ-KXNZWBDNSA-N
XLogP5.45
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (CID 118526324) is (2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is O=C(O)[C@H]1[C@@H]2Cc3cc(OCc4ccc5c(c4)C(c4ccccc4C(F)(F)F)CC54COC4)ncc3[C@@H]21.
What is the InChIKey of (2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The InChIKey is QBBZCNUCJDTMMQ-KXNZWBDNSA-N. The full InChI is InChI=1S/C29H24F3NO4/c30-29(31,32)23-4-2-1-3-17(23)20-10-28(13-36-14-28)22-6-5-15(7-18(20)22)12-37-24-9-16-8-19-25(21(16)11-33-24)26(19)27(34)35/h1-7,9,11,19-20,25-26H,8,10,12-14H2,(H,34,35)/t19-,20?,25-,26+/m1/s1.
What are the key properties of (2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
(2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid has a molecular weight of 507.51 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,3'-oxetane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is sourced from PubChem (CID 118526324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).