4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide

C18H20ClN3O2 — CID 86830483

IUPAC4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)c1
InChIInChI=1S/C18H20ClN3O2/c1-12(23)13-9-16(20-11-13)18(24)21-14-5-6-17(15(19)10-14)22-7-3-2-4-8-22/h5-6,9-11,20H,2-4,7-8H2,1H3,(H,21,24)
InChIKeyVZBUUZLQRLJKJR-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.11
Rot. Bonds4

About 4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide

4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide (PubChem CID 86830483) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide
PubChem CID86830483
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)c1
InChIInChI=1S/C18H20ClN3O2/c1-12(23)13-9-16(20-11-13)18(24)21-14-5-6-17(15(19)10-14)22-7-3-2-4-8-22/h5-6,9-11,20H,2-4,7-8H2,1H3,(H,21,24)
InChIKeyVZBUUZLQRLJKJR-UHFFFAOYSA-N
XLogP4.11
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide
CID 9073769
4-acetyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide
CID 25443905
4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide
CID 24502660
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
CID 833887
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-propan-2-yloxybenzamide
CID 1227276
4-acetyl-N-(4-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide
CID 9180228
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-iodobenzamide
CID 1220386
4-acetyl-N-piperidin-1-yl-1H-pyrrole-2-carboxamide
CID 9083903
4-acetyl-N-(3-chloro-2-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 9090081
4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide
CID 18168150
5-chloro-N-(3-chloro-4-piperidin-1-ylphenyl)naphthalene-1-carboxamide
CID 29244386
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2910752

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide (CID 86830483) is 4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide is CC(=O)c1c[nH]c(C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)c1.
What is the InChIKey of 4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide?
The InChIKey is VZBUUZLQRLJKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-12(23)13-9-16(20-11-13)18(24)21-14-5-6-17(15(19)10-14)22-7-3-2-4-8-22/h5-6,9-11,20H,2-4,7-8H2,1H3,(H,21,24).
What are the key properties of 4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide?
4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 86830483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).