2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid

C35H38F5N3O4S — CID 170756958

IUPAC2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid
SMILESCc1cc(N2C[C@@H](COCc3cccc(C4CCC(F)(F)CC4)c3C(=O)O)C3(CN(C(=O)C4(C(F)(F)F)CC4)C3)C2)c2scnc2c1C
InChIInChI=1S/C35H38F5N3O4S/c1-20-12-26(29-28(21(20)2)41-19-48-29)42-13-24(32(16-42)17-43(18-32)31(46)33(10-11-33)35(38,39)40)15-47-14-23-4-3-5-25(27(23)30(44)45)22-6-8-34(36,37)9-7-22/h3-5,12,19,22,24H,6-11,13-18H2,1-2H3,(H,44,45)/t24-/m0/s1
InChIKeyCHXZQYMAPRCSEI-DEOSSOPVSA-N
MW691.76 g/mol
LogP7.73
Rot. Bonds8

About 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid

2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid (PubChem CID 170756958) has the molecular formula C35H38F5N3O4S and a molecular weight of 691.76 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid
PubChem CID170756958
Molecular FormulaC35H38F5N3O4S
Molecular Weight691.76 g/mol
Exact Mass691.25
IUPAC Name2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid
SMILESCc1cc(N2C[C@@H](COCc3cccc(C4CCC(F)(F)CC4)c3C(=O)O)C3(CN(C(=O)C4(C(F)(F)F)CC4)C3)C2)c2scnc2c1C
InChIInChI=1S/C35H38F5N3O4S/c1-20-12-26(29-28(21(20)2)41-19-48-29)42-13-24(32(16-42)17-43(18-32)31(46)33(10-11-33)35(38,39)40)15-47-14-23-4-3-5-25(27(23)30(44)45)22-6-8-34(36,37)9-7-22/h3-5,12,19,22,24H,6-11,13-18H2,1-2H3,(H,44,45)/t24-/m0/s1
InChIKeyCHXZQYMAPRCSEI-DEOSSOPVSA-N
XLogP7.73
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.76
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid (CID 170756958) is 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid is Cc1cc(N2C[C@@H](COCc3cccc(C4CCC(F)(F)CC4)c3C(=O)O)C3(CN(C(=O)C4(C(F)(F)F)CC4)C3)C2)c2scnc2c1C.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid?
The InChIKey is CHXZQYMAPRCSEI-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H38F5N3O4S/c1-20-12-26(29-28(21(20)2)41-19-48-29)42-13-24(32(16-42)17-43(18-32)31(46)33(10-11-33)35(38,39)40)15-47-14-23-4-3-5-25(27(23)30(44)45)22-6-8-34(36,37)9-7-22/h3-5,12,19,22,24H,6-11,13-18H2,1-2H3,(H,44,45)/t24-/m0/s1.
What are the key properties of 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid?
2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid has a molecular weight of 691.76 g/mol, XLogP of 7.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-(4,5-dimethyl-1,3-benzothiazol-7-yl)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 170756958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).