2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide

C21H22BrN3O2 — CID 50943163

IUPAC2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
SMILESNC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc(Br)cc3)CC1)C2
InChIInChI=1S/C21H22BrN3O2/c22-16-6-4-14(5-7-16)12-24-10-8-17(9-11-24)25-13-15-2-1-3-18(20(23)26)19(15)21(25)27/h1-7,17H,8-13H2,(H2,23,26)
InChIKeyUZWHCDLHNJMQBC-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.17
Rot. Bonds4

About 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide

2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 50943163) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
PubChem CID50943163
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
SMILESNC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc(Br)cc3)CC1)C2
InChIInChI=1S/C21H22BrN3O2/c22-16-6-4-14(5-7-16)12-24-10-8-17(9-11-24)25-13-15-2-1-3-18(20(23)26)19(15)21(25)27/h1-7,17H,8-13H2,(H2,23,26)
InChIKeyUZWHCDLHNJMQBC-UHFFFAOYSA-N
XLogP3.17
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (CID 50943163) is 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide is NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc(Br)cc3)CC1)C2.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is UZWHCDLHNJMQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c22-16-6-4-14(5-7-16)12-24-10-8-17(9-11-24)25-13-15-2-1-3-18(20(23)26)19(15)21(25)27/h1-7,17H,8-13H2,(H2,23,26).
What are the key properties of 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 428.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 50943163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).