2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid

C29H22ClF3N2O3S — CID 54506418

IUPAC2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2c(OCc3csc(-c4ccc(C(F)(F)F)cc4)n3)cccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C29H22ClF3N2O3S/c1-17-23(13-26(36)37)27-24(35(17)14-18-5-11-21(30)12-6-18)3-2-4-25(27)38-15-22-16-39-28(34-22)19-7-9-20(10-8-19)29(31,32)33/h2-12,16H,13-15H2,1H3,(H,36,37)
InChIKeyYGARAWMKOGCHIB-UHFFFAOYSA-N
MW571.02 g/mol
LogP8.00
Rot. Bonds8

About 2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid

2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid (PubChem CID 54506418) has the molecular formula C29H22ClF3N2O3S and a molecular weight of 571.02 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid
PubChem CID54506418
Molecular FormulaC29H22ClF3N2O3S
Molecular Weight571.02 g/mol
Exact Mass570.10
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2c(OCc3csc(-c4ccc(C(F)(F)F)cc4)n3)cccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C29H22ClF3N2O3S/c1-17-23(13-26(36)37)27-24(35(17)14-18-5-11-21(30)12-6-18)3-2-4-25(27)38-15-22-16-39-28(34-22)19-7-9-20(10-8-19)29(31,32)33/h2-12,16H,13-15H2,1H3,(H,36,37)
InChIKeyYGARAWMKOGCHIB-UHFFFAOYSA-N
XLogP8.00
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.02
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methanol
CID 78880752
ethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate
CID 15288048
2-[2-[4-[(2,3-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 4980523
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 55512787
2-[2-[4-[(2-chlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 4980528
2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 10344597
3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid
CID 70842742
2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid
CID 10322783
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 7518387
N-[2-(3-chlorophenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 55515765
N-methyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152275
N-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 43054605

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid (CID 54506418) is 2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2c(OCc3csc(-c4ccc(C(F)(F)F)cc4)n3)cccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid?
The InChIKey is YGARAWMKOGCHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N2O3S/c1-17-23(13-26(36)37)27-24(35(17)14-18-5-11-21(30)12-6-18)3-2-4-25(27)38-15-22-16-39-28(34-22)19-7-9-20(10-8-19)29(31,32)33/h2-12,16H,13-15H2,1H3,(H,36,37).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid?
2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid has a molecular weight of 571.02 g/mol, XLogP of 8.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]indol-3-yl]acetic acid is sourced from PubChem (CID 54506418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).