1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol

C75H86F5N5O5 — CID 167583269

IUPAC1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol
SMILESCc1ccccc1CC(Cc1ccccc1C(C)(C)C)CC(C)COc1ccccc1.Cc1ccccc1CN(Cc1ccc(C(F)(F)F)nc1)CC(O)COc1ccc(F)cc1.Cc1ccccc1CN(Cc1ncc[nH]1)CC(O)COc1ccc(F)cc1
InChIInChI=1S/C30H38O.C24H24F4N2O2.C21H24FN3O2/c1-23(22-31-28-16-7-6-8-17-28)19-25(20-26-14-10-9-13-24(26)2)21-27-15-11-12-18-29(27)30(3,4)5;1-17-4-2-3-5-19(17)14-30(13-18-6-11-23(29-12-18)24(26,27)28)15-21(31)16-32-22-9-7-20(25)8-10-22;1-16-4-2-3-5-17(16)12-25(14-21-23-10-11-24-21)13-19(26)15-27-20-8-6-18(22)7-9-20/h6-18,23,25H,19-22H2,1-5H3;2-12,21,31H,13-16H2,1H3;2-11,19,26H,12-15H2,1H3,(H,23,24)
InChIKeyHLSMKFLWQSSQJT-UHFFFAOYSA-N
MW1232.53 g/mol
LogP16.09
Rot. Bonds27

About 1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol

1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol (PubChem CID 167583269) has the molecular formula C75H86F5N5O5 and a molecular weight of 1232.53 g/mol. Its IUPAC name is 1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol
PubChem CID167583269
Molecular FormulaC75H86F5N5O5
Molecular Weight1232.53 g/mol
Exact Mass1231.65
IUPAC Name1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol
SMILESCc1ccccc1CC(Cc1ccccc1C(C)(C)C)CC(C)COc1ccccc1.Cc1ccccc1CN(Cc1ccc(C(F)(F)F)nc1)CC(O)COc1ccc(F)cc1.Cc1ccccc1CN(Cc1ncc[nH]1)CC(O)COc1ccc(F)cc1
InChIInChI=1S/C30H38O.C24H24F4N2O2.C21H24FN3O2/c1-23(22-31-28-16-7-6-8-17-28)19-25(20-26-14-10-9-13-24(26)2)21-27-15-11-12-18-29(27)30(3,4)5;1-17-4-2-3-5-19(17)14-30(13-18-6-11-23(29-12-18)24(26,27)28)15-21(31)16-32-22-9-7-20(25)8-10-22;1-16-4-2-3-5-17(16)12-25(14-21-23-10-11-24-21)13-19(26)15-27-20-8-6-18(22)7-9-20/h6-18,23,25H,19-22H2,1-5H3;2-12,21,31H,13-16H2,1H3;2-11,19,26H,12-15H2,1H3,(H,23,24)
InChIKeyHLSMKFLWQSSQJT-UHFFFAOYSA-N
XLogP16.09
TPSA116.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001232.53
LogP ≤ 516.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol with MolForge

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Related Compounds

US9796708, Example 430
CID 90419537
US9796708, Example 541
CID 90420671
US10308636, Example 46-4
CID 118134643
US10308636, Example 46-5
CID 118134644
1-(tert-butylamino)-3-[4-(5-pyridin-3-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol
CID 12521604
US10633389, Example 521-1a
CID 118881223
1-(tert-butylamino)-3-[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 12521597
1-(tert-butylamino)-3-[4-[5-(2,3,4,5,6-pentafluorophenyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 12521599
1-(tert-butylamino)-3-[4-(5-pyridin-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol
CID 12521603
1-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenyl]-2,2,2-trifluoroethanol
CID 71524981
1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-3-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 14750934
2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol
CID 17898565

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol?
The IUPAC name of 1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol (CID 167583269) is 1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol.
What is the SMILES notation for 1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol?
The canonical SMILES for 1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol is Cc1ccccc1CC(Cc1ccccc1C(C)(C)C)CC(C)COc1ccccc1.Cc1ccccc1CN(Cc1ccc(C(F)(F)F)nc1)CC(O)COc1ccc(F)cc1.Cc1ccccc1CN(Cc1ncc[nH]1)CC(O)COc1ccc(F)cc1.
What is the InChIKey of 1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol?
The InChIKey is HLSMKFLWQSSQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O.C24H24F4N2O2.C21H24FN3O2/c1-23(22-31-28-16-7-6-8-17-28)19-25(20-26-14-10-9-13-24(26)2)21-27-15-11-12-18-29(27)30(3,4)5;1-17-4-2-3-5-19(17)14-30(13-18-6-11-23(29-12-18)24(26,27)28)15-21(31)16-32-22-9-7-20(25)8-10-22;1-16-4-2-3-5-17(16)12-25(14-21-23-10-11-24-21)13-19(26)15-27-20-8-6-18(22)7-9-20/h6-18,23,25H,19-22H2,1-5H3;2-12,21,31H,13-16H2,1H3;2-11,19,26H,12-15H2,1H3,(H,23,24).
What are the key properties of 1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol?
1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol has a molecular weight of 1232.53 g/mol, XLogP of 16.09, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[4-methyl-2-[(2-methylphenyl)methyl]-5-phenoxypentyl]benzene;1-(4-fluorophenoxy)-3-[1H-imidazol-2-ylmethyl-[(2-methylphenyl)methyl]amino]propan-2-ol;1-(4-fluorophenoxy)-3-[(2-methylphenyl)methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propan-2-ol is sourced from PubChem (CID 167583269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).