2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid

C24H27ClN2O3 — CID 68771380

IUPAC2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
SMILESCC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H27ClN2O3/c1-17(28)26-23(18-5-3-2-4-6-18)11-13-27(14-12-23)16-20-15-24(20,22(29)30)19-7-9-21(25)10-8-19/h2-10,20H,11-16H2,1H3,(H,26,28)(H,29,30)
InChIKeyWABDIKOFSMPKIF-UHFFFAOYSA-N
MW426.94 g/mol
LogP3.81
Rot. Bonds6

About 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid

2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 68771380) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
PubChem CID68771380
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
SMILESCC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H27ClN2O3/c1-17(28)26-23(18-5-3-2-4-6-18)11-13-27(14-12-23)16-20-15-24(20,22(29)30)19-7-9-21(25)10-8-19/h2-10,20H,11-16H2,1H3,(H,26,28)(H,29,30)
InChIKeyWABDIKOFSMPKIF-UHFFFAOYSA-N
XLogP3.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid (CID 68771380) is 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid is CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is WABDIKOFSMPKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-17(28)26-23(18-5-3-2-4-6-18)11-13-27(14-12-23)16-20-15-24(20,22(29)30)19-7-9-21(25)10-8-19/h2-10,20H,11-16H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid?
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 426.94 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 68771380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).