2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide

C21H22Cl2FN3O2 — CID 54832968

IUPAC2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide
SMILESO=C(CNc1ccc(Cl)c(C(=O)NC2CCCCC2)c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H22Cl2FN3O2/c22-17-8-6-14(10-16(17)21(29)27-13-4-2-1-3-5-13)25-12-20(28)26-15-7-9-19(24)18(23)11-15/h6-11,13,25H,1-5,12H2,(H,26,28)(H,27,29)
InChIKeyCBPBFKJRODPHPB-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.25
Rot. Bonds6

About 2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide

2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide (PubChem CID 54832968) has the molecular formula C21H22Cl2FN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide
PubChem CID54832968
Molecular FormulaC21H22Cl2FN3O2
Molecular Weight438.33 g/mol
Exact Mass437.11
IUPAC Name2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide
SMILESO=C(CNc1ccc(Cl)c(C(=O)NC2CCCCC2)c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H22Cl2FN3O2/c22-17-8-6-14(10-16(17)21(29)27-13-4-2-1-3-5-13)25-12-20(28)26-15-7-9-19(24)18(23)11-15/h6-11,13,25H,1-5,12H2,(H,26,28)(H,27,29)
InChIKeyCBPBFKJRODPHPB-UHFFFAOYSA-N
XLogP5.25
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-cyclohexyl-5-[[2-(2,5-dichloroanilino)acetyl]amino]benzamide
CID 54819816
2-chloro-N-cyclohexyl-5-[[2-[3-(propanoylamino)anilino]acetyl]amino]benzamide
CID 54833292
2-chloro-N-cyclohexyl-5-[[2-oxo-2-[3-(propanoylamino)anilino]ethyl]amino]benzamide
CID 54833099
2-chloro-N-cyclohexyl-5-[[2-(4-methoxyanilino)-2-oxoethyl]amino]benzamide
CID 54833298
5-[[2-(3-benzamidoanilino)-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide
CID 54833038
2-chloro-N-cyclohexyl-5-[[2-(4-propan-2-yloxyanilino)acetyl]amino]benzamide
CID 54822256
2-chloro-N-cyclohexyl-5-[[2-(4-phenoxyanilino)acetyl]amino]benzamide
CID 54812588
2-chloro-N-cyclohexyl-5-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzamide
CID 54833006
2-chloro-N-cyclohexyl-5-[[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54832945
2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide
CID 54841197
2-chloro-N-cyclohexyl-5-[[2-[4-(2-methylpropoxy)anilino]-2-oxoethyl]amino]benzamide
CID 54833187
5-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide
CID 54833251

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide?
The IUPAC name of 2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide (CID 54832968) is 2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide.
What is the SMILES notation for 2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide?
The canonical SMILES for 2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide is O=C(CNc1ccc(Cl)c(C(=O)NC2CCCCC2)c1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide?
The InChIKey is CBPBFKJRODPHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O2/c22-17-8-6-14(10-16(17)21(29)27-13-4-2-1-3-5-13)25-12-20(28)26-15-7-9-19(24)18(23)11-15/h6-11,13,25H,1-5,12H2,(H,26,28)(H,27,29).
What are the key properties of 2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide?
2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide has a molecular weight of 438.33 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide is sourced from PubChem (CID 54832968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).