1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C19H23FN4O3 — CID 122122008

IUPAC1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NC(c2ccccc2F)c2nccn2C)C1
InChIInChI=1S/C19H23FN4O3/c1-12-9-13(18(25)26)11-24(10-12)19(27)22-16(17-21-7-8-23(17)2)14-5-3-4-6-15(14)20/h3-8,12-13,16H,9-11H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyPMDJRIYOLBEIMF-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.40
Rot. Bonds4

About 1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122122008) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is 1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122122008
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NC(c2ccccc2F)c2nccn2C)C1
InChIInChI=1S/C19H23FN4O3/c1-12-9-13(18(25)26)11-24(10-12)19(27)22-16(17-21-7-8-23(17)2)14-5-3-4-6-15(14)20/h3-8,12-13,16H,9-11H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyPMDJRIYOLBEIMF-UHFFFAOYSA-N
XLogP2.40
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 24655411
1-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-4-phenylbutan-2-yl]urea
CID 36508070
1-[(1R)-1-(2-fluorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36517557
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 27900389
3-(2-fluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 37295393
2-(2-chlorophenyl)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40953992
N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 27900346
2-(2,6-dichlorophenyl)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25325328
2,3-dichloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 42923192
1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121905
1-[(2,6-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101826
2-(2-fluorophenoxy)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25352041

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122122008) is 1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NC(c2ccccc2F)c2nccn2C)C1.
What is the InChIKey of 1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is PMDJRIYOLBEIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-12-9-13(18(25)26)11-24(10-12)19(27)22-16(17-21-7-8-23(17)2)14-5-3-4-6-15(14)20/h3-8,12-13,16H,9-11H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 374.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122122008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).