N-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide

C15H12BrF2N3O — CID 146216760

IUPACN-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide
SMILESC#CCN(Cc1c(F)cc(Br)cc1F)C(=O)c1cncn1C
InChIInChI=1S/C15H12BrF2N3O/c1-3-4-21(15(22)14-7-19-9-20(14)2)8-11-12(17)5-10(16)6-13(11)18/h1,5-7,9H,4,8H2,2H3
InChIKeyRHZGOJQFMKBEIM-UHFFFAOYSA-N
MW368.18 g/mol
LogP2.74
Rot. Bonds4

About N-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide

N-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide (PubChem CID 146216760) has the molecular formula C15H12BrF2N3O and a molecular weight of 368.18 g/mol. Its IUPAC name is N-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide
PubChem CID146216760
Molecular FormulaC15H12BrF2N3O
Molecular Weight368.18 g/mol
Exact Mass367.01
IUPAC NameN-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide
SMILESC#CCN(Cc1c(F)cc(Br)cc1F)C(=O)c1cncn1C
InChIInChI=1S/C15H12BrF2N3O/c1-3-4-21(15(22)14-7-19-9-20(14)2)8-11-12(17)5-10(16)6-13(11)18/h1,5-7,9H,4,8H2,2H3
InChIKeyRHZGOJQFMKBEIM-UHFFFAOYSA-N
XLogP2.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide?
The IUPAC name of N-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide (CID 146216760) is N-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide.
What is the SMILES notation for N-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide?
The canonical SMILES for N-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide is C#CCN(Cc1c(F)cc(Br)cc1F)C(=O)c1cncn1C.
What is the InChIKey of N-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide?
The InChIKey is RHZGOJQFMKBEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2N3O/c1-3-4-21(15(22)14-7-19-9-20(14)2)8-11-12(17)5-10(16)6-13(11)18/h1,5-7,9H,4,8H2,2H3.
What are the key properties of N-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide?
N-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide has a molecular weight of 368.18 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,6-difluorophenyl)methyl]-3-methyl-N-prop-2-ynylimidazole-4-carboxamide is sourced from PubChem (CID 146216760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).