2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid

C23H22Cl2N4O4 — CID 68681985

IUPAC2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(Cl)cc4Cl)o3)cc2)CC1
InChIInChI=1S/C23H22Cl2N4O4/c24-16-7-10-19(18(25)12-16)27-23-29-28-22(33-23)21(32)26-17-8-5-15(6-9-17)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)
InChIKeyLXBKBFAQLKAVPG-UHFFFAOYSA-N
MW489.36 g/mol
LogP6.12
Rot. Bonds7

About 2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid

2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid (PubChem CID 68681985) has the molecular formula C23H22Cl2N4O4 and a molecular weight of 489.36 g/mol. Its IUPAC name is 2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
PubChem CID68681985
Molecular FormulaC23H22Cl2N4O4
Molecular Weight489.36 g/mol
Exact Mass488.10
IUPAC Name2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(Cl)cc4Cl)o3)cc2)CC1
InChIInChI=1S/C23H22Cl2N4O4/c24-16-7-10-19(18(25)12-16)27-23-29-28-22(33-23)21(32)26-17-8-5-15(6-9-17)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)
InChIKeyLXBKBFAQLKAVPG-UHFFFAOYSA-N
XLogP6.12
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.36
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

2-[4-[4-[[5-(4-methylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68683617
2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68682332
2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68683346
2-[4-[4-[[5-(4-ethylsulfonylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68685352
2-[4-[4-[[5-(3-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68684028
2-[4-[4-[[5-[4-(trifluoromethylsulfanyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68685663
2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68686095
5-(2-fluoroanilino)-N-[4-[4-(2-hydroxyethyl)cyclohexyl]phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 59464071
2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 87540024
N-[4-[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 68685545
N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 59464165
(2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 68681801

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid (CID 68681985) is 2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(Cl)cc4Cl)o3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?
The InChIKey is LXBKBFAQLKAVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O4/c24-16-7-10-19(18(25)12-16)27-23-29-28-22(33-23)21(32)26-17-8-5-15(6-9-17)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31).
What are the key properties of 2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid has a molecular weight of 489.36 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 68681985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).