ethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate

C30H28ClF2N3O3 — CID 91152320

IUPACethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(C)=O)C2(n3c(-c4ccc(Cl)cc4)nc4cc(F)c(F)cc43)CCCCC2)cc1
InChIInChI=1S/C30H28ClF2N3O3/c1-3-39-29(38)21-9-13-23(14-10-21)35(19(2)37)30(15-5-4-6-16-30)36-27-18-25(33)24(32)17-26(27)34-28(36)20-7-11-22(31)12-8-20/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyKFVJWYXSSPCVDR-UHFFFAOYSA-N
MW552.02 g/mol
LogP7.48
Rot. Bonds6

About ethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate

ethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate (PubChem CID 91152320) has the molecular formula C30H28ClF2N3O3 and a molecular weight of 552.02 g/mol. Its IUPAC name is ethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate
PubChem CID91152320
Molecular FormulaC30H28ClF2N3O3
Molecular Weight552.02 g/mol
Exact Mass551.18
IUPAC Nameethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(C)=O)C2(n3c(-c4ccc(Cl)cc4)nc4cc(F)c(F)cc43)CCCCC2)cc1
InChIInChI=1S/C30H28ClF2N3O3/c1-3-39-29(38)21-9-13-23(14-10-21)35(19(2)37)30(15-5-4-6-16-30)36-27-18-25(33)24(32)17-26(27)34-28(36)20-7-11-22(31)12-8-20/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyKFVJWYXSSPCVDR-UHFFFAOYSA-N
XLogP7.48
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.02
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate
CID 90870223
3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]propanoic acid
CID 91057660
3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid
CID 90691009
4-[[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]-ethoxymethyl]-3-fluorobenzoic acid
CID 91307309
methyl 4-[2-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]ethylsulfanyl]benzoate
CID 91144923
methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate
CID 90731357
methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate
CID 66619490
4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid
CID 66619283
2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethanol
CID 66619310
methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate
CID 66619243
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
4-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid
CID 46183723

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate?
The IUPAC name of ethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate (CID 91152320) is ethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate?
The canonical SMILES for ethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate is CCOC(=O)c1ccc(N(C(C)=O)C2(n3c(-c4ccc(Cl)cc4)nc4cc(F)c(F)cc43)CCCCC2)cc1.
What is the InChIKey of ethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate?
The InChIKey is KFVJWYXSSPCVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N3O3/c1-3-39-29(38)21-9-13-23(14-10-21)35(19(2)37)30(15-5-4-6-16-30)36-27-18-25(33)24(32)17-26(27)34-28(36)20-7-11-22(31)12-8-20/h7-14,17-18H,3-6,15-16H2,1-2H3.
What are the key properties of ethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate?
ethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate has a molecular weight of 552.02 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]benzoate is sourced from PubChem (CID 91152320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).