[5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate

C57H81ClF2N6O6 — CID 87744510

IUPAC[5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate
SMILESCCCCC1(OC(=O)OC)N=CN(CCC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.CCCN1C=NC(Cc2ccc(Cl)cc2)(OC(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C30H39ClFN3O3.C27H42FN3O3/c1-5-17-35-20-33-30(38-29(36)37-4,19-21-9-15-25(31)16-10-21)28(35)23-13-11-22(12-14-23)27(34(2)3)24-7-6-8-26(32)18-24;1-6-8-16-27(34-26(32)33-5)25(31(17-7-2)19-29-27)21-14-12-20(13-15-21)24(30(3)4)22-10-9-11-23(28)18-22/h6-10,15-16,18,20,22-23,27-28H,5,11-14,17,19H2,1-4H3;9-11,18-21,24-25H,6-8,12-17H2,1-5H3
InChIKeyGRZHAXWWCQDHOF-UHFFFAOYSA-N
MW1019.76 g/mol
LogP12.76
Rot. Bonds19

About [5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate

[5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate (PubChem CID 87744510) has the molecular formula C57H81ClF2N6O6 and a molecular weight of 1019.76 g/mol. Its IUPAC name is [5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate.

Molecular Properties

Compound Name[5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate
PubChem CID87744510
Molecular FormulaC57H81ClF2N6O6
Molecular Weight1019.76 g/mol
Exact Mass1018.59
IUPAC Name[5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate
SMILESCCCCC1(OC(=O)OC)N=CN(CCC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.CCCN1C=NC(Cc2ccc(Cl)cc2)(OC(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C30H39ClFN3O3.C27H42FN3O3/c1-5-17-35-20-33-30(38-29(36)37-4,19-21-9-15-25(31)16-10-21)28(35)23-13-11-22(12-14-23)27(34(2)3)24-7-6-8-26(32)18-24;1-6-8-16-27(34-26(32)33-5)25(31(17-7-2)19-29-27)21-14-12-20(13-15-21)24(30(3)4)22-10-9-11-23(28)18-22/h6-10,15-16,18,20,22-23,27-28H,5,11-14,17,19H2,1-4H3;9-11,18-21,24-25H,6-8,12-17H2,1-5H3
InChIKeyGRZHAXWWCQDHOF-UHFFFAOYSA-N
XLogP12.76
TPSA108.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.76
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate?
The IUPAC name of [5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate (CID 87744510) is [5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate.
What is the SMILES notation for [5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate?
The canonical SMILES for [5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate is CCCCC1(OC(=O)OC)N=CN(CCC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.CCCN1C=NC(Cc2ccc(Cl)cc2)(OC(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of [5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate?
The InChIKey is GRZHAXWWCQDHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClFN3O3.C27H42FN3O3/c1-5-17-35-20-33-30(38-29(36)37-4,19-21-9-15-25(31)16-10-21)28(35)23-13-11-22(12-14-23)27(34(2)3)24-7-6-8-26(32)18-24;1-6-8-16-27(34-26(32)33-5)25(31(17-7-2)19-29-27)21-14-12-20(13-15-21)24(30(3)4)22-10-9-11-23(28)18-22/h6-10,15-16,18,20,22-23,27-28H,5,11-14,17,19H2,1-4H3;9-11,18-21,24-25H,6-8,12-17H2,1-5H3.
What are the key properties of [5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate?
[5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate has a molecular weight of 1019.76 g/mol, XLogP of 12.76, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate is sourced from PubChem (CID 87744510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).