3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid

C25H23ClN2O5 — CID 172711375

IUPAC3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid
SMILESCc1c(Cl)cc(C(=O)O)c(C(=O)C2CCCN(C(=O)c3cccc(-c4ccoc4)c3)C2)c1N
InChIInChI=1S/C25H23ClN2O5/c1-14-20(26)11-19(25(31)32)21(22(14)27)23(29)17-6-3-8-28(12-17)24(30)16-5-2-4-15(10-16)18-7-9-33-13-18/h2,4-5,7,9-11,13,17H,3,6,8,12,27H2,1H3,(H,31,32)
InChIKeyFHHPKICEUSNAJT-UHFFFAOYSA-N
MW466.92 g/mol
LogP4.92
Rot. Bonds5

About 3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid

3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid (PubChem CID 172711375) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is 3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid
PubChem CID172711375
Molecular FormulaC25H23ClN2O5
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Name3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid
SMILESCc1c(Cl)cc(C(=O)O)c(C(=O)C2CCCN(C(=O)c3cccc(-c4ccoc4)c3)C2)c1N
InChIInChI=1S/C25H23ClN2O5/c1-14-20(26)11-19(25(31)32)21(22(14)27)23(29)17-6-3-8-28(12-17)24(30)16-5-2-4-15(10-16)18-7-9-33-13-18/h2,4-5,7,9-11,13,17H,3,6,8,12,27H2,1H3,(H,31,32)
InChIKeyFHHPKICEUSNAJT-UHFFFAOYSA-N
XLogP4.92
TPSA113.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-chloro-2-[[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]amino]benzoate
CID 66680441
(3-hydroxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110868609
[(3S)-1-(furan-3-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42392398
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324
(3S)-1-(3-aminobenzoyl)piperidine-3-carboxylic acid
CID 81125780
2-[(2S)-4-[3-(furan-3-yl)benzoyl]morpholin-2-yl]acetic acid
CID 129401275
ethyl 3-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]benzoate
CID 46604295
azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488
azepan-1-yl-[1-(3-chlorobenzoyl)piperidin-3-yl]methanone
CID 662429
[1-(3-methylbenzoyl)piperidin-3-yl]-naphthalen-1-ylmethanone
CID 45202126
1-[4-[[(2R,6S)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 149412119
(4-fluorophenyl)-[1-(3-methylbenzoyl)piperidin-3-yl]methanone
CID 110394780

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid?
The IUPAC name of 3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid (CID 172711375) is 3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid?
The canonical SMILES for 3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid is Cc1c(Cl)cc(C(=O)O)c(C(=O)C2CCCN(C(=O)c3cccc(-c4ccoc4)c3)C2)c1N.
What is the InChIKey of 3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid?
The InChIKey is FHHPKICEUSNAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-14-20(26)11-19(25(31)32)21(22(14)27)23(29)17-6-3-8-28(12-17)24(30)16-5-2-4-15(10-16)18-7-9-33-13-18/h2,4-5,7,9-11,13,17H,3,6,8,12,27H2,1H3,(H,31,32).
What are the key properties of 3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid?
3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid has a molecular weight of 466.92 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-2-[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]-4-methylbenzoic acid is sourced from PubChem (CID 172711375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).