1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one

C21H24BrClN2O3 — CID 91574228

IUPAC1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one
SMILESO=C(CCCC1CCCC(O)C1O)c1ccncc1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C21H24BrClN2O3/c22-14-7-8-17(16(23)11-14)25-18-12-24-10-9-15(18)19(26)5-1-3-13-4-2-6-20(27)21(13)28/h7-13,20-21,25,27-28H,1-6H2
InChIKeyJXICVDNUWHCGLL-UHFFFAOYSA-N
MW467.79 g/mol
LogP5.12
Rot. Bonds7

About 1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one

1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one (PubChem CID 91574228) has the molecular formula C21H24BrClN2O3 and a molecular weight of 467.79 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one.

Molecular Properties

Compound Name1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one
PubChem CID91574228
Molecular FormulaC21H24BrClN2O3
Molecular Weight467.79 g/mol
Exact Mass466.07
IUPAC Name1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one
SMILESO=C(CCCC1CCCC(O)C1O)c1ccncc1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C21H24BrClN2O3/c22-14-7-8-17(16(23)11-14)25-18-12-24-10-9-15(18)19(26)5-1-3-13-4-2-6-20(27)21(13)28/h7-13,20-21,25,27-28H,1-6H2
InChIKeyJXICVDNUWHCGLL-UHFFFAOYSA-N
XLogP5.12
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.79
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromo-2-chloroanilino)-N-[(1S)-2,3-dihydroxycyclohexyl]pyridine-4-carboxamide
CID 143938921
4-(2,3-dihydroxycyclohexyl)-1-[3-(4-ethyl-2-fluoroanilino)-4-pyridinyl]butan-1-one
CID 91207520
3-(4-bromo-2-chloroanilino)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-4-carboxamide
CID 118486060
3-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxycyclohexyl)pyridine-4-carboxamide
CID 67081470
3-(4-bromo-2-methylanilino)pyridine-4-carbohydrazide
CID 67250791
3-(2,4-dichloroanilino)pyridine-4-carbothioamide
CID 114288050
3-(4-bromo-2-chloroanilino)propanamide
CID 43347354
methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate
CID 146010872
3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid
CID 60845778
3-(4-bromo-2-chloroanilino)-N-cyclopropylpropanamide
CID 62627923
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877
3-[(4-bromo-2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788537

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one?
The IUPAC name of 1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one (CID 91574228) is 1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one.
What is the SMILES notation for 1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one?
The canonical SMILES for 1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one is O=C(CCCC1CCCC(O)C1O)c1ccncc1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one?
The InChIKey is JXICVDNUWHCGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O3/c22-14-7-8-17(16(23)11-14)25-18-12-24-10-9-15(18)19(26)5-1-3-13-4-2-6-20(27)21(13)28/h7-13,20-21,25,27-28H,1-6H2.
What are the key properties of 1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one?
1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one has a molecular weight of 467.79 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-chloroanilino)-4-pyridinyl]-4-(2,3-dihydroxycyclohexyl)butan-1-one is sourced from PubChem (CID 91574228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).