N-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide

C22H19BrFN3O3 — CID 57167972

IUPACN-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide
SMILESCOc1cccc(F)c1C(=O)NC(=O)Nc1cc(C)c(-c2ccc(Br)cc2)c(C)n1
InChIInChI=1S/C22H19BrFN3O3/c1-12-11-18(25-13(2)19(12)14-7-9-15(23)10-8-14)26-22(29)27-21(28)20-16(24)5-4-6-17(20)30-3/h4-11H,1-3H3,(H2,25,26,27,28,29)
InChIKeyUXBUSRBOVXOUEP-UHFFFAOYSA-N
MW472.31 g/mol
LogP5.24
Rot. Bonds4

About N-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide

N-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide (PubChem CID 57167972) has the molecular formula C22H19BrFN3O3 and a molecular weight of 472.31 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide
PubChem CID57167972
Molecular FormulaC22H19BrFN3O3
Molecular Weight472.31 g/mol
Exact Mass471.06
IUPAC NameN-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide
SMILESCOc1cccc(F)c1C(=O)NC(=O)Nc1cc(C)c(-c2ccc(Br)cc2)c(C)n1
InChIInChI=1S/C22H19BrFN3O3/c1-12-11-18(25-13(2)19(12)14-7-9-15(23)10-8-14)26-22(29)27-21(28)20-16(24)5-4-6-17(20)30-3/h4-11H,1-3H3,(H2,25,26,27,28,29)
InChIKeyUXBUSRBOVXOUEP-UHFFFAOYSA-N
XLogP5.24
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.31
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide?
The IUPAC name of N-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide (CID 57167972) is N-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide.
What is the SMILES notation for N-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide?
The canonical SMILES for N-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide is COc1cccc(F)c1C(=O)NC(=O)Nc1cc(C)c(-c2ccc(Br)cc2)c(C)n1.
What is the InChIKey of N-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide?
The InChIKey is UXBUSRBOVXOUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3O3/c1-12-11-18(25-13(2)19(12)14-7-9-15(23)10-8-14)26-22(29)27-21(28)20-16(24)5-4-6-17(20)30-3/h4-11H,1-3H3,(H2,25,26,27,28,29).
What are the key properties of N-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide?
N-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide has a molecular weight of 472.31 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide is sourced from PubChem (CID 57167972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).