4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid

C21H22FN3O4 — CID 119353294

IUPAC4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CCCN(C(=O)Nc3ccccc3F)C2)cc1
InChIInChI=1S/C21H22FN3O4/c22-17-5-1-2-6-18(17)24-21(29)25-11-3-4-16(13-25)19(26)23-12-14-7-9-15(10-8-14)20(27)28/h1-2,5-10,16H,3-4,11-13H2,(H,23,26)(H,24,29)(H,27,28)
InChIKeyIMBZYEJPJZDEAQ-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.08
Rot. Bonds5

About 4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid

4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 119353294) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID119353294
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CCCN(C(=O)Nc3ccccc3F)C2)cc1
InChIInChI=1S/C21H22FN3O4/c22-17-5-1-2-6-18(17)24-21(29)25-11-3-4-16(13-25)19(26)23-12-14-7-9-15(10-8-14)20(27)28/h1-2,5-10,16H,3-4,11-13H2,(H,23,26)(H,24,29)(H,27,28)
InChIKeyIMBZYEJPJZDEAQ-UHFFFAOYSA-N
XLogP3.08
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 119350889
(3S)-3-N-[(4-fluorophenyl)methyl]-1-N-(2-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 51687287
(3R)-1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512627
(3R)-3-N-benzyl-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 51686692
3-N-(2-aminophenyl)-1-N-(2-fluorophenyl)piperidine-1,3-dicarboxamide;hydrochloride
CID 119422157
1-(2-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 50804043
(3S)-1-(2-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94082445
3-N-[2-(ethylaminomethyl)phenyl]-1-N-(2-fluorophenyl)piperidine-1,3-dicarboxamide
CID 119439381
4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid
CID 124703905
3-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide
CID 91917768
(3S)-3-N-benzylpiperidine-1,3-dicarboxamide
CID 9070998
1-N-(2-fluorophenyl)-3-N-(2-piperidin-3-ylethyl)piperidine-1,3-dicarboxamide
CID 119556343

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid (CID 119353294) is 4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)C2CCCN(C(=O)Nc3ccccc3F)C2)cc1.
What is the InChIKey of 4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is IMBZYEJPJZDEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c22-17-5-1-2-6-18(17)24-21(29)25-11-3-4-16(13-25)19(26)23-12-14-7-9-15(10-8-14)20(27)28/h1-2,5-10,16H,3-4,11-13H2,(H,23,26)(H,24,29)(H,27,28).
What are the key properties of 4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid?
4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 399.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119353294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).