tert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate

C34H35ClF3N3O3 — CID 68645286

IUPACtert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1
InChIInChI=1S/C34H35ClF3N3O3/c1-34(2,3)44-30(42)16-10-20-9-15-27(26(38)17-20)40-33(43)31(21-7-5-4-6-8-21)41-29-19-25(37)24(36)18-28(29)39-32(41)22-11-13-23(35)14-12-22/h9,11-15,17-19,21,31H,4-8,10,16H2,1-3H3,(H,40,43)
InChIKeyQHTHHVJMFOSEMW-UHFFFAOYSA-N
MW626.12 g/mol
LogP8.81
Rot. Bonds8

About tert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate

tert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate (PubChem CID 68645286) has the molecular formula C34H35ClF3N3O3 and a molecular weight of 626.12 g/mol. Its IUPAC name is tert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate
PubChem CID68645286
Molecular FormulaC34H35ClF3N3O3
Molecular Weight626.12 g/mol
Exact Mass625.23
IUPAC Nametert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1
InChIInChI=1S/C34H35ClF3N3O3/c1-34(2,3)44-30(42)16-10-20-9-15-27(26(38)17-20)40-33(43)31(21-7-5-4-6-8-21)41-29-19-25(37)24(36)18-28(29)39-32(41)22-11-13-23(35)14-12-22/h9,11-15,17-19,21,31H,4-8,10,16H2,1-3H3,(H,40,43)
InChIKeyQHTHHVJMFOSEMW-UHFFFAOYSA-N
XLogP8.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.12
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate (CID 68645286) is tert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate is CC(C)(C)OC(=O)CCc1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1.
What is the InChIKey of tert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate?
The InChIKey is QHTHHVJMFOSEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF3N3O3/c1-34(2,3)44-30(42)16-10-20-9-15-27(26(38)17-20)40-33(43)31(21-7-5-4-6-8-21)41-29-19-25(37)24(36)18-28(29)39-32(41)22-11-13-23(35)14-12-22/h9,11-15,17-19,21,31H,4-8,10,16H2,1-3H3,(H,40,43).
What are the key properties of tert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate?
tert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate has a molecular weight of 626.12 g/mol, XLogP of 8.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorophenyl]propanoate is sourced from PubChem (CID 68645286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).