3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid

C21H23Cl2N3O3 — CID 69359273

IUPAC3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid
SMILESC=CCc1cc(C(=O)O)cc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)c1
InChIInChI=1S/C21H23Cl2N3O3/c1-3-4-13-9-14(21(28)29)11-16(10-13)26-7-5-15(6-8-26)25-20(27)19-18(23)17(22)12(2)24-19/h3,9-11,15,24H,1,4-8H2,2H3,(H,25,27)(H,28,29)
InChIKeyCGDXZDCXWCKCOL-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.46
Rot. Bonds6

About 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid

3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid (PubChem CID 69359273) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid.

Molecular Properties

Compound Name3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid
PubChem CID69359273
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Name3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid
SMILESC=CCc1cc(C(=O)O)cc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)c1
InChIInChI=1S/C21H23Cl2N3O3/c1-3-4-13-9-14(21(28)29)11-16(10-13)26-7-5-15(6-8-26)25-20(27)19-18(23)17(22)12(2)24-19/h3,9-11,15,24H,1,4-8H2,2H3,(H,25,27)(H,28,29)
InChIKeyCGDXZDCXWCKCOL-UHFFFAOYSA-N
XLogP4.46
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-(2,3-dihydroxypropyl)benzoic acid
CID 69357816
3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid
CID 11315436
2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide
CID 87504869
ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate
CID 141277836
4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxypyridine-2-carboxamide
CID 86608342
6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid
CID 68580265
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 11463807
3,4-dichloro-5-methyl-N-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 68582659
methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate
CID 68580137
N-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 141277841
3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
CID 68580204
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-(2-methoxyethoxy)pyridine-4-carboxamide
CID 11751757

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid?
The IUPAC name of 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid (CID 69359273) is 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid.
What is the SMILES notation for 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid?
The canonical SMILES for 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid is C=CCc1cc(C(=O)O)cc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)c1.
What is the InChIKey of 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid?
The InChIKey is CGDXZDCXWCKCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-3-4-13-9-14(21(28)29)11-16(10-13)26-7-5-15(6-8-26)25-20(27)19-18(23)17(22)12(2)24-19/h3,9-11,15,24H,1,4-8H2,2H3,(H,25,27)(H,28,29).
What are the key properties of 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid?
3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid has a molecular weight of 436.34 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-5-prop-2-enylbenzoic acid is sourced from PubChem (CID 69359273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).