N,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid

C35H41F3N2O4S — CID 143147417

IUPACN,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid
SMILESCCC(C)Cc1nc(-c2ccc(N(CC)CC)cc2)c(-c2ccc(OC(F)(F)F)cc2)s1.Cc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C25H29F3N2OS.C10H12O3/c1-5-17(4)16-22-29-23(18-8-12-20(13-9-18)30(6-2)7-3)24(32-22)19-10-14-21(15-11-19)31-25(26,27)28;1-7-3-4-9(8(2)5-7)13-6-10(11)12/h8-15,17H,5-7,16H2,1-4H3;3-5H,6H2,1-2H3,(H,11,12)
InChIKeyDJPOEBUTWNMQNB-UHFFFAOYSA-N
MW642.78 g/mol
LogP9.58
Rot. Bonds12

About N,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid

N,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid (PubChem CID 143147417) has the molecular formula C35H41F3N2O4S and a molecular weight of 642.78 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid
PubChem CID143147417
Molecular FormulaC35H41F3N2O4S
Molecular Weight642.78 g/mol
Exact Mass642.27
IUPAC NameN,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid
SMILESCCC(C)Cc1nc(-c2ccc(N(CC)CC)cc2)c(-c2ccc(OC(F)(F)F)cc2)s1.Cc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C25H29F3N2OS.C10H12O3/c1-5-17(4)16-22-29-23(18-8-12-20(13-9-18)30(6-2)7-3)24(32-22)19-10-14-21(15-11-19)31-25(26,27)28;1-7-3-4-9(8(2)5-7)13-6-10(11)12/h8-15,17H,5-7,16H2,1-4H3;3-5H,6H2,1-2H3,(H,11,12)
InChIKeyDJPOEBUTWNMQNB-UHFFFAOYSA-N
XLogP9.58
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)amino]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58955958
2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 11585006
2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 44626696
2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 44627303
2-[2-methyl-4-[[5-pyridin-3-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58955971
2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44627637
2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956043
2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956215
2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956085
2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58955988
2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956095
2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956071

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid?
The IUPAC name of N,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid (CID 143147417) is N,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid.
What is the SMILES notation for N,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid?
The canonical SMILES for N,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid is CCC(C)Cc1nc(-c2ccc(N(CC)CC)cc2)c(-c2ccc(OC(F)(F)F)cc2)s1.Cc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of N,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid?
The InChIKey is DJPOEBUTWNMQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2OS.C10H12O3/c1-5-17(4)16-22-29-23(18-8-12-20(13-9-18)30(6-2)7-3)24(32-22)19-10-14-21(15-11-19)31-25(26,27)28;1-7-3-4-9(8(2)5-7)13-6-10(11)12/h8-15,17H,5-7,16H2,1-4H3;3-5H,6H2,1-2H3,(H,11,12).
What are the key properties of N,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid?
N,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid has a molecular weight of 642.78 g/mol, XLogP of 9.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(2-methylbutyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]aniline;2-(2,4-dimethylphenoxy)acetic acid is sourced from PubChem (CID 143147417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).