4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid

C25H28ClFN4O2 — CID 123672591

IUPAC4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid
SMILESCN(CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(C(=O)O)CC1)Cc1ccccc1
InChIInChI=1S/C25H28ClFN4O2/c1-29(16-18-5-3-2-4-6-18)13-14-31-17-23(20-7-8-22(27)21(26)15-20)28-24(31)19-9-11-30(12-10-19)25(32)33/h2-8,15,17,19H,9-14,16H2,1H3,(H,32,33)
InChIKeyHWPBHBBTXSXXMS-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.33
Rot. Bonds7

About 4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid

4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 123672591) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is 4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid
PubChem CID123672591
Molecular FormulaC25H28ClFN4O2
Molecular Weight470.98 g/mol
Exact Mass470.19
IUPAC Name4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid
SMILESCN(CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(C(=O)O)CC1)Cc1ccccc1
InChIInChI=1S/C25H28ClFN4O2/c1-29(16-18-5-3-2-4-6-18)13-14-31-17-23(20-7-8-22(27)21(26)15-20)28-24(31)19-9-11-30(12-10-19)25(32)33/h2-8,15,17,19H,9-14,16H2,1H3,(H,32,33)
InChIKeyHWPBHBBTXSXXMS-UHFFFAOYSA-N
XLogP5.33
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid (CID 123672591) is 4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid is CN(CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(C(=O)O)CC1)Cc1ccccc1.
What is the InChIKey of 4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is HWPBHBBTXSXXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-29(16-18-5-3-2-4-6-18)13-14-31-17-23(20-7-8-22(27)21(26)15-20)28-24(31)19-9-11-30(12-10-19)25(32)33/h2-8,15,17,19H,9-14,16H2,1H3,(H,32,33).
What are the key properties of 4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid?
4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 470.98 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[benzyl(methyl)amino]ethyl]-4-(3-chloro-4-fluorophenyl)imidazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 123672591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).