2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C32H39F3N4O6S — CID 58115735

IUPAC2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(Cc3csc(N(C)C)n3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C32H39F3N4O6S/c1-19-6-8-21(9-7-19)29(40)39(23(16-43-4)17-44-5)27-11-10-24(14-25(27)30(41)42)45-28-26(32(33,34)35)13-20(15-36-28)12-22-18-46-31(37-22)38(2)3/h10-11,13-15,18-19,21,23H,6-9,12,16-17H2,1-5H3,(H,41,42)
InChIKeySWACGQZFRCTFSF-UHFFFAOYSA-N
MW664.75 g/mol
LogP6.52
Rot. Bonds13

About 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115735) has the molecular formula C32H39F3N4O6S and a molecular weight of 664.75 g/mol. Its IUPAC name is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID58115735
Molecular FormulaC32H39F3N4O6S
Molecular Weight664.75 g/mol
Exact Mass664.25
IUPAC Name2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(Cc3csc(N(C)C)n3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C32H39F3N4O6S/c1-19-6-8-21(9-7-19)29(40)39(23(16-43-4)17-44-5)27-11-10-24(14-25(27)30(41)42)45-28-26(32(33,34)35)13-20(15-36-28)12-22-18-46-31(37-22)38(2)3/h10-11,13-15,18-19,21,23H,6-9,12,16-17H2,1-5H3,(H,41,42)
InChIKeySWACGQZFRCTFSF-UHFFFAOYSA-N
XLogP6.52
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115735) is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(Cc3csc(N(C)C)n3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is SWACGQZFRCTFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O6S/c1-19-6-8-21(9-7-19)29(40)39(23(16-43-4)17-44-5)27-11-10-24(14-25(27)30(41)42)45-28-26(32(33,34)35)13-20(15-36-28)12-22-18-46-31(37-22)38(2)3/h10-11,13-15,18-19,21,23H,6-9,12,16-17H2,1-5H3,(H,41,42).
What are the key properties of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 664.75 g/mol, XLogP of 6.52, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).