4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid

C23H25FN2O5S — CID 122444185

IUPAC4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCC(C)C1CC(c2ccc3oc(-c4ccc(S(C)(=O)=O)cc4F)nc3c2)CCN1C(=O)O
InChIInChI=1S/C23H25FN2O5S/c1-13(2)20-11-15(8-9-26(20)23(27)28)14-4-7-21-19(10-14)25-22(31-21)17-6-5-16(12-18(17)24)32(3,29)30/h4-7,10,12-13,15,20H,8-9,11H2,1-3H3,(H,27,28)
InChIKeyFQZHAICIBUSBBH-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.92
Rot. Bonds4

About 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid

4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid (PubChem CID 122444185) has the molecular formula C23H25FN2O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid
PubChem CID122444185
Molecular FormulaC23H25FN2O5S
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Name4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCC(C)C1CC(c2ccc3oc(-c4ccc(S(C)(=O)=O)cc4F)nc3c2)CCN1C(=O)O
InChIInChI=1S/C23H25FN2O5S/c1-13(2)20-11-15(8-9-26(20)23(27)28)14-4-7-21-19(10-14)25-22(31-21)17-6-5-16(12-18(17)24)32(3,29)30/h4-7,10,12-13,15,20H,8-9,11H2,1-3H3,(H,27,28)
InChIKeyFQZHAICIBUSBBH-UHFFFAOYSA-N
XLogP4.92
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid (CID 122444185) is 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid is CC(C)C1CC(c2ccc3oc(-c4ccc(S(C)(=O)=O)cc4F)nc3c2)CCN1C(=O)O.
What is the InChIKey of 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The InChIKey is FQZHAICIBUSBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5S/c1-13(2)20-11-15(8-9-26(20)23(27)28)14-4-7-21-19(10-14)25-22(31-21)17-6-5-16(12-18(17)24)32(3,29)30/h4-7,10,12-13,15,20H,8-9,11H2,1-3H3,(H,27,28).
What are the key properties of 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid?
4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]-2-propan-2-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 122444185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).