(3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid

C22H23ClFNO3 — CID 70117879

IUPAC(3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid
SMILESO=C(CCC(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)O)C1)c1ccc(F)cc1
InChIInChI=1S/C22H23ClFNO3/c23-18-7-3-15(4-8-18)20(25-13-1-2-17(14-25)22(27)28)11-12-21(26)16-5-9-19(24)10-6-16/h3-10,17,20H,1-2,11-14H2,(H,27,28)/t17-,20?/m1/s1
InChIKeyHWQCYAHMNQQGHN-DIAVIDTQSA-N
MW403.88 g/mol
LogP4.98
Rot. Bonds7

About (3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid

(3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid (PubChem CID 70117879) has the molecular formula C22H23ClFNO3 and a molecular weight of 403.88 g/mol. Its IUPAC name is (3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid
PubChem CID70117879
Molecular FormulaC22H23ClFNO3
Molecular Weight403.88 g/mol
Exact Mass403.14
IUPAC Name(3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid
SMILESO=C(CCC(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)O)C1)c1ccc(F)cc1
InChIInChI=1S/C22H23ClFNO3/c23-18-7-3-15(4-8-18)20(25-13-1-2-17(14-25)22(27)28)11-12-21(26)16-5-9-19(24)10-6-16/h3-10,17,20H,1-2,11-14H2,(H,27,28)/t17-,20?/m1/s1
InChIKeyHWQCYAHMNQQGHN-DIAVIDTQSA-N
XLogP4.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.88
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid (CID 70117879) is (3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid is O=C(CCC(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)O)C1)c1ccc(F)cc1.
What is the InChIKey of (3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid?
The InChIKey is HWQCYAHMNQQGHN-DIAVIDTQSA-N. The full InChI is InChI=1S/C22H23ClFNO3/c23-18-7-3-15(4-8-18)20(25-13-1-2-17(14-25)22(27)28)11-12-21(26)16-5-9-19(24)10-6-16/h3-10,17,20H,1-2,11-14H2,(H,27,28)/t17-,20?/m1/s1.
What are the key properties of (3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid?
(3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid has a molecular weight of 403.88 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-(4-chlorophenyl)-4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70117879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).