2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid

C24H26F2N2O3 — CID 142775186

IUPAC2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid
SMILESCC(=O)Nc1ccc(C(C2CC2(C(=O)O)c2ccc(F)c(F)c2)N2CCCCC2)cc1
InChIInChI=1S/C24H26F2N2O3/c1-15(29)27-18-8-5-16(6-9-18)22(28-11-3-2-4-12-28)19-14-24(19,23(30)31)17-7-10-20(25)21(26)13-17/h5-10,13,19,22H,2-4,11-12,14H2,1H3,(H,27,29)(H,30,31)
InChIKeyWNPKDHMLNWXHCJ-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.49
Rot. Bonds6

About 2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid

2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 142775186) has the molecular formula C24H26F2N2O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID142775186
Molecular FormulaC24H26F2N2O3
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC Name2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid
SMILESCC(=O)Nc1ccc(C(C2CC2(C(=O)O)c2ccc(F)c(F)c2)N2CCCCC2)cc1
InChIInChI=1S/C24H26F2N2O3/c1-15(29)27-18-8-5-16(6-9-18)22(28-11-3-2-4-12-28)19-14-24(19,23(30)31)17-7-10-20(25)21(26)13-17/h5-10,13,19,22H,2-4,11-12,14H2,1H3,(H,27,29)(H,30,31)
InChIKeyWNPKDHMLNWXHCJ-UHFFFAOYSA-N
XLogP4.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid (CID 142775186) is 2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid is CC(=O)Nc1ccc(C(C2CC2(C(=O)O)c2ccc(F)c(F)c2)N2CCCCC2)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is WNPKDHMLNWXHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O3/c1-15(29)27-18-8-5-16(6-9-18)22(28-11-3-2-4-12-28)19-14-24(19,23(30)31)17-7-10-20(25)21(26)13-17/h5-10,13,19,22H,2-4,11-12,14H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid?
2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 428.48 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)-piperidin-1-ylmethyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 142775186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).