N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline

C28H26ClF2N7 — CID 46183253

IUPACN-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline
SMILESFc1cc2nc(-c3ccc(Cl)cc3)n(C(CNc3ccc(-c4nn[nH]n4)cc3)C3CCCCC3)c2cc1F
InChIInChI=1S/C28H26ClF2N7/c29-20-10-6-19(7-11-20)28-33-24-14-22(30)23(31)15-25(24)38(28)26(17-4-2-1-3-5-17)16-32-21-12-8-18(9-13-21)27-34-36-37-35-27/h6-15,17,26,32H,1-5,16H2,(H,34,35,36,37)
InChIKeyHNDOGHBMAGIJGI-UHFFFAOYSA-N
MW534.01 g/mol
LogP7.05
Rot. Bonds7

About N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline

N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline (PubChem CID 46183253) has the molecular formula C28H26ClF2N7 and a molecular weight of 534.01 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline
PubChem CID46183253
Molecular FormulaC28H26ClF2N7
Molecular Weight534.01 g/mol
Exact Mass533.19
IUPAC NameN-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline
SMILESFc1cc2nc(-c3ccc(Cl)cc3)n(C(CNc3ccc(-c4nn[nH]n4)cc3)C3CCCCC3)c2cc1F
InChIInChI=1S/C28H26ClF2N7/c29-20-10-6-19(7-11-20)28-33-24-14-22(30)23(31)15-25(24)38(28)26(17-4-2-1-3-5-17)16-32-21-12-8-18(9-13-21)27-34-36-37-35-27/h6-15,17,26,32H,1-5,16H2,(H,34,35,36,37)
InChIKeyHNDOGHBMAGIJGI-UHFFFAOYSA-N
XLogP7.05
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]amino]benzoic acid
CID 66619283
2-(4-chlorophenyl)-1-[1-cyclohexyl-2-methyl-2-[4-(2H-tetrazol-5-yl)phenoxy]propyl]-5,6-difluorobenzimidazole
CID 46185716
(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 53326213
2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethanol
CID 66619310
2-(4-chlorophenyl)-1-[1-(4,4-difluorocyclohexyl)-2-[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenoxy]ethyl]-5,6-difluorobenzimidazole
CID 46183019
2-(4-chlorophenyl)-1-(1-cyclohexyl-2-phenylsulfanylethyl)-5,6-difluorobenzimidazole
CID 141258345
4-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-fluorobenzoic acid
CID 46183723
methyl 2-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]pyridine-4-carboxylate
CID 66619243
methyl (2R)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetate
CID 66619490
2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide
CID 141238102
N-benzyl-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclopentylacetamide
CID 66619313
[4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate
CID 91451650

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline?
The IUPAC name of N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline (CID 46183253) is N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline is Fc1cc2nc(-c3ccc(Cl)cc3)n(C(CNc3ccc(-c4nn[nH]n4)cc3)C3CCCCC3)c2cc1F.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline?
The InChIKey is HNDOGHBMAGIJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N7/c29-20-10-6-19(7-11-20)28-33-24-14-22(30)23(31)15-25(24)38(28)26(17-4-2-1-3-5-17)16-32-21-12-8-18(9-13-21)27-34-36-37-35-27/h6-15,17,26,32H,1-5,16H2,(H,34,35,36,37).
What are the key properties of N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline?
N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline has a molecular weight of 534.01 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethyl]-4-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 46183253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).