1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid

C22H21F2NO3 — CID 122135256

IUPAC1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(C1CC1c1ccc(F)c(F)c1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C22H21F2NO3/c23-18-7-6-14(12-19(18)24)16-13-17(16)20(26)25-10-8-22(9-11-25,21(27)28)15-4-2-1-3-5-15/h1-7,12,16-17H,8-11,13H2,(H,27,28)
InChIKeyAPMDUCPYGWQCIW-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.71
Rot. Bonds4

About 1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid

1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 122135256) has the molecular formula C22H21F2NO3 and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID122135256
Molecular FormulaC22H21F2NO3
Molecular Weight385.41 g/mol
Exact Mass385.15
IUPAC Name1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(C1CC1c1ccc(F)c(F)c1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C22H21F2NO3/c23-18-7-6-14(12-19(18)24)16-13-17(16)20(26)25-10-8-22(9-11-25,21(27)28)15-4-2-1-3-5-15/h1-7,12,16-17H,8-11,13H2,(H,27,28)
InChIKeyAPMDUCPYGWQCIW-UHFFFAOYSA-N
XLogP3.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid (CID 122135256) is 1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid is O=C(C1CC1c1ccc(F)c(F)c1)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is APMDUCPYGWQCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO3/c23-18-7-6-14(12-19(18)24)16-13-17(16)20(26)25-10-8-22(9-11-25,21(27)28)15-4-2-1-3-5-15/h1-7,12,16-17H,8-11,13H2,(H,27,28).
What are the key properties of 1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid?
1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 385.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 122135256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).