7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid

C111H148Cl3F3N10O13 — CID 157209408

IUPAC7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid
SMILESCc1ccc(CC(=O)CC(CCC(=O)O)c2nnn(C3CC(CC(C)(C)C)C3)c2C2CC2)c(C)c1.Cc1ccc(CC(=O)CC(CCC(=O)O)c2nnn(C3CC(CC(C)(C)C)C3)c2C2CC2)c(Cl)c1.Cc1ccc(CC(=O)CC(CCC(=O)O)c2nnn(CCC3CCCCC3)c2C2CC2)c(Cl)c1.Cc1ccc(CC(=O)CC(CCC(=O)O)c2noc(C3CC(CC(C)(C)C)C3)c2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C29H41N3O3.C28H38ClN3O3.C27H33ClF3NO4.C27H36ClN3O3/c1-18-6-7-22(19(2)12-18)15-25(33)16-23(10-11-26(34)35)27-28(21-8-9-21)32(31-30-27)24-13-20(14-24)17-29(3,4)5;1-17-5-6-20(24(29)11-17)14-23(33)15-21(9-10-25(34)35)26-27(19-7-8-19)32(31-30-26)22-12-18(13-22)16-28(2,3)4;1-15-5-6-17(21(28)9-15)12-20(33)13-18(7-8-22(34)35)24-23(27(29,30)31)25(36-32-24)19-10-16(11-19)14-26(2,3)4;1-18-7-8-21(24(28)15-18)16-23(32)17-22(11-12-25(33)34)26-27(20-9-10-20)31(30-29-26)14-13-19-5-3-2-4-6-19/h6-7,12,20-21,23-24H,8-11,13-17H2,1-5H3,(H,34,35);5-6,11,18-19,21-22H,7-10,12-16H2,1-4H3,(H,34,35);5-6,9,16,18-19H,7-8,10-14H2,1-4H3,(H,34,35);7-8,15,19-20,22H,2-6,9-14,16-17H2,1H3,(H,33,34)
InChIKeyARSJLYMWYFCVBY-UHFFFAOYSA-N
MW1993.81 g/mol
LogP26.94
Rot. Bonds44

About 7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid

7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid (PubChem CID 157209408) has the molecular formula C111H148Cl3F3N10O13 and a molecular weight of 1993.81 g/mol. Its IUPAC name is 7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid
PubChem CID157209408
Molecular FormulaC111H148Cl3F3N10O13
Molecular Weight1993.81 g/mol
Exact Mass1991.02
IUPAC Name7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid
SMILESCc1ccc(CC(=O)CC(CCC(=O)O)c2nnn(C3CC(CC(C)(C)C)C3)c2C2CC2)c(C)c1.Cc1ccc(CC(=O)CC(CCC(=O)O)c2nnn(C3CC(CC(C)(C)C)C3)c2C2CC2)c(Cl)c1.Cc1ccc(CC(=O)CC(CCC(=O)O)c2nnn(CCC3CCCCC3)c2C2CC2)c(Cl)c1.Cc1ccc(CC(=O)CC(CCC(=O)O)c2noc(C3CC(CC(C)(C)C)C3)c2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C29H41N3O3.C28H38ClN3O3.C27H33ClF3NO4.C27H36ClN3O3/c1-18-6-7-22(19(2)12-18)15-25(33)16-23(10-11-26(34)35)27-28(21-8-9-21)32(31-30-27)24-13-20(14-24)17-29(3,4)5;1-17-5-6-20(24(29)11-17)14-23(33)15-21(9-10-25(34)35)26-27(19-7-8-19)32(31-30-26)22-12-18(13-22)16-28(2,3)4;1-15-5-6-17(21(28)9-15)12-20(33)13-18(7-8-22(34)35)24-23(27(29,30)31)25(36-32-24)19-10-16(11-19)14-26(2,3)4;1-18-7-8-21(24(28)15-18)16-23(32)17-22(11-12-25(33)34)26-27(20-9-10-20)31(30-29-26)14-13-19-5-3-2-4-6-19/h6-7,12,20-21,23-24H,8-11,13-17H2,1-5H3,(H,34,35);5-6,11,18-19,21-22H,7-10,12-16H2,1-4H3,(H,34,35);5-6,9,16,18-19H,7-8,10-14H2,1-4H3,(H,34,35);7-8,15,19-20,22H,2-6,9-14,16-17H2,1H3,(H,33,34)
InChIKeyARSJLYMWYFCVBY-UHFFFAOYSA-N
XLogP26.94
TPSA335.64 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds44
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001993.81
LogP ≤ 526.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid with MolForge

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Related Compounds

7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid
CID 157496897
4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid
CID 134173487
(4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid
CID 158242736
7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
CID 157223287
(4S)-4-[4-cyclopropyl-3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-7-(2,4-dichlorophenyl)-6-oxoheptanoic acid
CID 159525071
(3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide
CID 176984985
4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid
CID 134173388
(4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
CID 161303715
(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
CID 71134795
methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate
CID 71114721
(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide
CID 158763872
7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
CID 160507695

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid?
The IUPAC name of 7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid (CID 157209408) is 7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid.
What is the SMILES notation for 7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid?
The canonical SMILES for 7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid is Cc1ccc(CC(=O)CC(CCC(=O)O)c2nnn(C3CC(CC(C)(C)C)C3)c2C2CC2)c(C)c1.Cc1ccc(CC(=O)CC(CCC(=O)O)c2nnn(C3CC(CC(C)(C)C)C3)c2C2CC2)c(Cl)c1.Cc1ccc(CC(=O)CC(CCC(=O)O)c2nnn(CCC3CCCCC3)c2C2CC2)c(Cl)c1.Cc1ccc(CC(=O)CC(CCC(=O)O)c2noc(C3CC(CC(C)(C)C)C3)c2C(F)(F)F)c(Cl)c1.
What is the InChIKey of 7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid?
The InChIKey is ARSJLYMWYFCVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3.C28H38ClN3O3.C27H33ClF3NO4.C27H36ClN3O3/c1-18-6-7-22(19(2)12-18)15-25(33)16-23(10-11-26(34)35)27-28(21-8-9-21)32(31-30-27)24-13-20(14-24)17-29(3,4)5;1-17-5-6-20(24(29)11-17)14-23(33)15-21(9-10-25(34)35)26-27(19-7-8-19)32(31-30-26)22-12-18(13-22)16-28(2,3)4;1-15-5-6-17(21(28)9-15)12-20(33)13-18(7-8-22(34)35)24-23(27(29,30)31)25(36-32-24)19-10-16(11-19)14-26(2,3)4;1-18-7-8-21(24(28)15-18)16-23(32)17-22(11-12-25(33)34)26-27(20-9-10-20)31(30-29-26)14-13-19-5-3-2-4-6-19/h6-7,12,20-21,23-24H,8-11,13-17H2,1-5H3,(H,34,35);5-6,11,18-19,21-22H,7-10,12-16H2,1-4H3,(H,34,35);5-6,9,16,18-19H,7-8,10-14H2,1-4H3,(H,34,35);7-8,15,19-20,22H,2-6,9-14,16-17H2,1H3,(H,33,34).
What are the key properties of 7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid?
7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid has a molecular weight of 1993.81 g/mol, XLogP of 26.94, 44 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-methylphenyl)-4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-6-oxoheptanoic acid;7-(2-chloro-4-methylphenyl)-4-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]-6-oxoheptanoic acid;4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-7-(2,4-dimethylphenyl)-6-oxoheptanoic acid is sourced from PubChem (CID 157209408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).