4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid

C21H22ClFN2O3 — CID 68939101

IUPAC4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1C1CN(C(=O)O)CCC1N(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClFN2O3/c1-13-11-16(23)7-8-17(13)18-12-25(21(27)28)10-9-19(18)24(2)20(26)14-3-5-15(22)6-4-14/h3-8,11,18-19H,9-10,12H2,1-2H3,(H,27,28)
InChIKeyCIPILUTVEKVGNM-UHFFFAOYSA-N
MW404.87 g/mol
LogP4.40
Rot. Bonds3

About 4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid

4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid (PubChem CID 68939101) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
PubChem CID68939101
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
SMILESCc1cc(F)ccc1C1CN(C(=O)O)CCC1N(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClFN2O3/c1-13-11-16(23)7-8-17(13)18-12-25(21(27)28)10-9-19(18)24(2)20(26)14-3-5-15(22)6-4-14/h3-8,11,18-19H,9-10,12H2,1-2H3,(H,27,28)
InChIKeyCIPILUTVEKVGNM-UHFFFAOYSA-N
XLogP4.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid (CID 68939101) is 4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid is Cc1cc(F)ccc1C1CN(C(=O)O)CCC1N(C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
The InChIKey is CIPILUTVEKVGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-13-11-16(23)7-8-17(13)18-12-25(21(27)28)10-9-19(18)24(2)20(26)14-3-5-15(22)6-4-14/h3-8,11,18-19H,9-10,12H2,1-2H3,(H,27,28).
What are the key properties of 4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid?
4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid has a molecular weight of 404.87 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68939101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).