2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide

C22H10BrF5N2O — CID 3535880

IUPAC2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIInChI=1S/C22H10BrF5N2O/c23-11-5-3-4-10(8-11)15-9-13(12-6-1-2-7-14(12)29-15)22(31)30-21-19(27)17(25)16(24)18(26)20(21)28/h1-9H,(H,30,31)
InChIKeyDOYGTVJKXQULTC-UHFFFAOYSA-N
MW493.23 g/mol
LogP6.61
Rot. Bonds3

About 2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide

2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide (PubChem CID 3535880) has the molecular formula C22H10BrF5N2O and a molecular weight of 493.23 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide
PubChem CID3535880
Molecular FormulaC22H10BrF5N2O
Molecular Weight493.23 g/mol
Exact Mass491.99
IUPAC Name2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIInChI=1S/C22H10BrF5N2O/c23-11-5-3-4-10(8-11)15-9-13(12-6-1-2-7-14(12)29-15)22(31)30-21-19(27)17(25)16(24)18(26)20(21)28/h1-9H,(H,30,31)
InChIKeyDOYGTVJKXQULTC-UHFFFAOYSA-N
XLogP6.61
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.23
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)-N-(3,4-difluorophenyl)quinoline-4-carboxamide
CID 5102914
2-(3-bromophenyl)-N-[2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 4603852
2-(3-bromophenyl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 4278826
2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 4132785
2-(3-bromophenyl)-N-(cyclopropylmethyl)quinoline-4-carboxamide
CID 95756265
methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748867
2-(3-bromophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 3500821
2-(3-bromophenyl)-N'-(2-methylpropanoyl)quinoline-4-carbohydrazide
CID 26890699
N-(2,6-dichlorophenyl)-2-phenylquinoline-4-carboxamide
CID 2259441
2-(3-bromophenyl)-N-[2-(dimethylamino)ethyl]quinoline-4-carboxamide
CID 2367409
2-(3-bromophenyl)-N-decylquinoline-4-carboxamide
CID 5227536
methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3554815

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide?
The IUPAC name of 2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide (CID 3535880) is 2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide is O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cc(-c2cccc(Br)c2)nc2ccccc12.
What is the InChIKey of 2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide?
The InChIKey is DOYGTVJKXQULTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10BrF5N2O/c23-11-5-3-4-10(8-11)15-9-13(12-6-1-2-7-14(12)29-15)22(31)30-21-19(27)17(25)16(24)18(26)20(21)28/h1-9H,(H,30,31).
What are the key properties of 2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide?
2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide has a molecular weight of 493.23 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 3535880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).