1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C28H34F2N2O5 — CID 90017989

IUPAC1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)N3CC(O)CC3C(=O)O)cc2)CC1
InChIInChI=1S/C28H34F2N2O5/c1-28(2,30)17-31-12-10-18(11-13-31)16-37-21-8-6-19(7-9-21)22-4-3-5-23(29)25(22)26(34)32-15-20(33)14-24(32)27(35)36/h3-9,18,20,24,33H,10-17H2,1-2H3,(H,35,36)
InChIKeyMYDNMRSBWBXBII-UHFFFAOYSA-N
MW516.59 g/mol
LogP3.99
Rot. Bonds8

About 1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 90017989) has the molecular formula C28H34F2N2O5 and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID90017989
Molecular FormulaC28H34F2N2O5
Molecular Weight516.59 g/mol
Exact Mass516.24
IUPAC Name1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)N3CC(O)CC3C(=O)O)cc2)CC1
InChIInChI=1S/C28H34F2N2O5/c1-28(2,30)17-31-12-10-18(11-13-31)16-37-21-8-6-19(7-9-21)22-4-3-5-23(29)25(22)26(34)32-15-20(33)14-24(32)27(35)36/h3-9,18,20,24,33H,10-17H2,1-2H3,(H,35,36)
InChIKeyMYDNMRSBWBXBII-UHFFFAOYSA-N
XLogP3.99
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 90017989) is 1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)(F)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)N3CC(O)CC3C(=O)O)cc2)CC1.
What is the InChIKey of 1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is MYDNMRSBWBXBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N2O5/c1-28(2,30)17-31-12-10-18(11-13-31)16-37-21-8-6-19(7-9-21)22-4-3-5-23(29)25(22)26(34)32-15-20(33)14-24(32)27(35)36/h3-9,18,20,24,33H,10-17H2,1-2H3,(H,35,36).
What are the key properties of 1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 516.59 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90017989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).