4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide

C29H29F4N3O6 — CID 122503141

IUPAC4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC32CCN2)C(F)(F)F)ccc1OCC(C)O
InChIInChI=1S/C29H29F4N3O6/c1-16(37)13-41-21-8-5-18(11-22(21)40-2)26(38)34-14-28(39,29(31,32)33)23-12-20-25(42-15-27(20)9-10-35-27)24(36-23)17-3-6-19(30)7-4-17/h3-8,11-12,16,35,37,39H,9-10,13-15H2,1-2H3,(H,34,38)
InChIKeyCWEHWBBWCDRWTM-UHFFFAOYSA-N
MW591.56 g/mol
LogP3.42
Rot. Bonds9

About 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide

4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide (PubChem CID 122503141) has the molecular formula C29H29F4N3O6 and a molecular weight of 591.56 g/mol. Its IUPAC name is 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide
PubChem CID122503141
Molecular FormulaC29H29F4N3O6
Molecular Weight591.56 g/mol
Exact Mass591.20
IUPAC Name4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC32CCN2)C(F)(F)F)ccc1OCC(C)O
InChIInChI=1S/C29H29F4N3O6/c1-16(37)13-41-21-8-5-18(11-22(21)40-2)26(38)34-14-28(39,29(31,32)33)23-12-20-25(42-15-27(20)9-10-35-27)24(36-23)17-3-6-19(30)7-4-17/h3-8,11-12,16,35,37,39H,9-10,13-15H2,1-2H3,(H,34,38)
InChIKeyCWEHWBBWCDRWTM-UHFFFAOYSA-N
XLogP3.42
TPSA122.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.56
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide?
The IUPAC name of 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide (CID 122503141) is 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide.
What is the SMILES notation for 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide?
The canonical SMILES for 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC32CCN2)C(F)(F)F)ccc1OCC(C)O.
What is the InChIKey of 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide?
The InChIKey is CWEHWBBWCDRWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N3O6/c1-16(37)13-41-21-8-5-18(11-22(21)40-2)26(38)34-14-28(39,29(31,32)33)23-12-20-25(42-15-27(20)9-10-35-27)24(36-23)17-3-6-19(30)7-4-17/h3-8,11-12,16,35,37,39H,9-10,13-15H2,1-2H3,(H,34,38).
What are the key properties of 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide?
4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide has a molecular weight of 591.56 g/mol, XLogP of 3.42, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 122503141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).