2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid

C27H29F3N2O6S — CID 70347953

IUPAC2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)O)c(C)s2)cc(OC)c1COCC(F)(F)F
InChIInChI=1S/C27H29F3N2O6S/c1-17-24(26(34)35)31-23(39-17)14-32(11-7-10-18-8-5-4-6-9-18)25(33)19-12-21(36-2)20(22(13-19)37-3)15-38-16-27(28,29)30/h4-6,8-9,12-13H,7,10-11,14-16H2,1-3H3,(H,34,35)
InChIKeyGPXNQVBPMYKFHI-UHFFFAOYSA-N
MW566.60 g/mol
LogP5.52
Rot. Bonds13

About 2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 70347953) has the molecular formula C27H29F3N2O6S and a molecular weight of 566.60 g/mol. Its IUPAC name is 2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID70347953
Molecular FormulaC27H29F3N2O6S
Molecular Weight566.60 g/mol
Exact Mass566.17
IUPAC Name2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)O)c(C)s2)cc(OC)c1COCC(F)(F)F
InChIInChI=1S/C27H29F3N2O6S/c1-17-24(26(34)35)31-23(39-17)14-32(11-7-10-18-8-5-4-6-9-18)25(33)19-12-21(36-2)20(22(13-19)37-3)15-38-16-27(28,29)30/h4-6,8-9,12-13H,7,10-11,14-16H2,1-3H3,(H,34,35)
InChIKeyGPXNQVBPMYKFHI-UHFFFAOYSA-N
XLogP5.52
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348266
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 70347981
2-[[(4-ethyl-3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-N-(methylsulfamoyl)-1,3-thiazole-4-carboxamide
CID 51353347
2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 70349303
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 51353409
ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348151
2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 70348111
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate
CID 51352950
5-chloro-2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 51353081
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 70349241

Frequently Asked Questions

What is the IUPAC name of 2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 70347953) is 2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid is COc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)O)c(C)s2)cc(OC)c1COCC(F)(F)F.
What is the InChIKey of 2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is GPXNQVBPMYKFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O6S/c1-17-24(26(34)35)31-23(39-17)14-32(11-7-10-18-8-5-4-6-9-18)25(33)19-12-21(36-2)20(22(13-19)37-3)15-38-16-27(28,29)30/h4-6,8-9,12-13H,7,10-11,14-16H2,1-3H3,(H,34,35).
What are the key properties of 2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 566.60 g/mol, XLogP of 5.52, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70347953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).