4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid

C25H24FNO4 — CID 174239290

IUPAC4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid
SMILESO=C(c1ccc(C2C=Cc3cccc(C4CCN(C(=O)O)CC4)c3O2)c(F)c1)C1CC1
InChIInChI=1S/C25H24FNO4/c26-21-14-18(23(28)16-4-5-16)6-8-20(21)22-9-7-17-2-1-3-19(24(17)31-22)15-10-12-27(13-11-15)25(29)30/h1-3,6-9,14-16,22H,4-5,10-13H2,(H,29,30)
InChIKeyMGIYGDUQNUZAML-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.42
Rot. Bonds4

About 4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid

4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid (PubChem CID 174239290) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid
PubChem CID174239290
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid
SMILESO=C(c1ccc(C2C=Cc3cccc(C4CCN(C(=O)O)CC4)c3O2)c(F)c1)C1CC1
InChIInChI=1S/C25H24FNO4/c26-21-14-18(23(28)16-4-5-16)6-8-20(21)22-9-7-17-2-1-3-19(24(17)31-22)15-10-12-27(13-11-15)25(29)30/h1-3,6-9,14-16,22H,4-5,10-13H2,(H,29,30)
InChIKeyMGIYGDUQNUZAML-UHFFFAOYSA-N
XLogP5.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid (CID 174239290) is 4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid is O=C(c1ccc(C2C=Cc3cccc(C4CCN(C(=O)O)CC4)c3O2)c(F)c1)C1CC1.
What is the InChIKey of 4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid?
The InChIKey is MGIYGDUQNUZAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4/c26-21-14-18(23(28)16-4-5-16)6-8-20(21)22-9-7-17-2-1-3-19(24(17)31-22)15-10-12-27(13-11-15)25(29)30/h1-3,6-9,14-16,22H,4-5,10-13H2,(H,29,30).
What are the key properties of 4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid?
4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid has a molecular weight of 421.47 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174239290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).