tert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate

C68H74Cl2F6N2O10 — CID 162060647

IUPACtert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate
SMILESCC1(O)CCC(CC(C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)cn2)CC1.CC1(O)CCC(CC(C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)cn2)CC1
InChIInChI=1S/2C34H37ClF3NO5/c2*1-33(2,3)44-31(41)22-7-5-20(6-8-22)18-27(40)24(17-21-13-15-34(4,42)16-14-21)26-11-9-23(19-39-26)29-28(43-32(37)38)12-10-25(35)30(29)36/h2*5-12,19,21,24,32,42H,13-18H2,1-4H3
InChIKeyYZUICBVPDGYJDH-UHFFFAOYSA-N
MW1264.24 g/mol
LogP16.65
Rot. Bonds20

About tert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate

tert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate (PubChem CID 162060647) has the molecular formula C68H74Cl2F6N2O10 and a molecular weight of 1264.24 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate
PubChem CID162060647
Molecular FormulaC68H74Cl2F6N2O10
Molecular Weight1264.24 g/mol
Exact Mass1262.46
IUPAC Nametert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate
SMILESCC1(O)CCC(CC(C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)cn2)CC1.CC1(O)CCC(CC(C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)cn2)CC1
InChIInChI=1S/2C34H37ClF3NO5/c2*1-33(2,3)44-31(41)22-7-5-20(6-8-22)18-27(40)24(17-21-13-15-34(4,42)16-14-21)26-11-9-23(19-39-26)29-28(43-32(37)38)12-10-25(35)30(29)36/h2*5-12,19,21,24,32,42H,13-18H2,1-4H3
InChIKeyYZUICBVPDGYJDH-UHFFFAOYSA-N
XLogP16.65
TPSA171.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.24
LogP ≤ 516.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate with MolForge

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Related Compounds

4-{4-[2-(2-Chloro-4-methoxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-pyridin-2-yl}-benzoic acid ethyl ester
CID 57421271
4-[4-[3-(2-Chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]benzoic acid
CID 57421272
5-[2-[5-Chloro-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]-2-methylpyridine-3-carboxylic acid
CID 57862394
Ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate
CID 68731832
4-[4-[3-[4-[2-[3-[2-(4-Carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chloro-4-methoxycarbonylphenyl]phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
CID 87114445
4-[4-[3-[4-[2-[3-[2-(4-Carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
CID 87149615
Tert-butyl 3-[[4-[2-(6-chloropyridin-3-yl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]octoxy]benzoyl]amino]propanoate
CID 87417772
4-[4-[3-[4-(4-Carboxyoxyphenyl)-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
CID 90214678
4-[3-Chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]benzoic acid
CID 90772857
Methyl 4-[3-chloro-4-[3-[4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]phenyl]-2-fluorobenzoate
CID 90908337
4-[3-Chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid
CID 90934955
4-[[3-chloro-4-[(2R,3R)-3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]benzoic acid
CID 91039667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate?
The IUPAC name of tert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate (CID 162060647) is tert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate.
What is the SMILES notation for tert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate?
The canonical SMILES for tert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate is CC1(O)CCC(CC(C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)cn2)CC1.CC1(O)CCC(CC(C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate?
The InChIKey is YZUICBVPDGYJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H37ClF3NO5/c2*1-33(2,3)44-31(41)22-7-5-20(6-8-22)18-27(40)24(17-21-13-15-34(4,42)16-14-21)26-11-9-23(19-39-26)29-28(43-32(37)38)12-10-25(35)30(29)36/h2*5-12,19,21,24,32,42H,13-18H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate?
tert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate has a molecular weight of 1264.24 g/mol, XLogP of 16.65, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoate is sourced from PubChem (CID 162060647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).