4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid

C18H21F2N3O2 — CID 90169805

IUPAC4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)n1cc(-c2ccc(F)c(F)c2)nc1C1CCN(C(=O)O)CC1
InChIInChI=1S/C18H21F2N3O2/c1-11(2)23-10-16(13-3-4-14(19)15(20)9-13)21-17(23)12-5-7-22(8-6-12)18(24)25/h3-4,9-12H,5-8H2,1-2H3,(H,24,25)
InChIKeyISHBHWHHVRNVAK-UHFFFAOYSA-N
MW349.38 g/mol
LogP4.27
Rot. Bonds3

About 4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid

4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 90169805) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid
PubChem CID90169805
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)n1cc(-c2ccc(F)c(F)c2)nc1C1CCN(C(=O)O)CC1
InChIInChI=1S/C18H21F2N3O2/c1-11(2)23-10-16(13-3-4-14(19)15(20)9-13)21-17(23)12-5-7-22(8-6-12)18(24)25/h3-4,9-12H,5-8H2,1-2H3,(H,24,25)
InChIKeyISHBHWHHVRNVAK-UHFFFAOYSA-N
XLogP4.27
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid (CID 90169805) is 4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid is CC(C)n1cc(-c2ccc(F)c(F)c2)nc1C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is ISHBHWHHVRNVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-11(2)23-10-16(13-3-4-14(19)15(20)9-13)21-17(23)12-5-7-22(8-6-12)18(24)25/h3-4,9-12H,5-8H2,1-2H3,(H,24,25).
What are the key properties of 4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid?
4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 349.38 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluorophenyl)-1-propan-2-ylimidazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90169805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).