N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide

C29H20ClF3N2OS — CID 123401907

IUPACN-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide
SMILESCSc1ccc(C(=O)Nc2ccc(Cl)c(-c3cc4ccccc4[nH]3)c2)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H20ClF3N2OS/c1-37-21-10-11-22(23(16-21)17-6-4-7-19(13-17)29(31,32)33)28(36)34-20-9-12-25(30)24(15-20)27-14-18-5-2-3-8-26(18)35-27/h2-16,35H,1H3,(H,34,36)
InChIKeyZOLCFBNGLSUZMS-UHFFFAOYSA-N
MW537.01 g/mol
LogP9.15
Rot. Bonds5

About N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide

N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 123401907) has the molecular formula C29H20ClF3N2OS and a molecular weight of 537.01 g/mol. Its IUPAC name is N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID123401907
Molecular FormulaC29H20ClF3N2OS
Molecular Weight537.01 g/mol
Exact Mass536.09
IUPAC NameN-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide
SMILESCSc1ccc(C(=O)Nc2ccc(Cl)c(-c3cc4ccccc4[nH]3)c2)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H20ClF3N2OS/c1-37-21-10-11-22(23(16-21)17-6-4-7-19(13-17)29(31,32)33)28(36)34-20-9-12-25(30)24(15-20)27-14-18-5-2-3-8-26(18)35-27/h2-16,35H,1H3,(H,34,36)
InChIKeyZOLCFBNGLSUZMS-UHFFFAOYSA-N
XLogP9.15
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.01
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide
CID 123794906
N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide
CID 123655059
N-[4-chloro-3-(1,3-thiazol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfanylbenzamide
CID 123801250
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
N-(4-chloro-3-pyridin-2-ylphenyl)-2-(2-fluoro-5-methylphenyl)-4-methylsulfanylbenzamide
CID 123710564
3-[[2-[3-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid
CID 151250225
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(3-fluorophenyl)-2-methylbenzamide
CID 90031431
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 11502886
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
2-chloro-N-(3-chlorophenyl)-5-methylsulfanylbenzamide
CID 24638890
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,5-bis(trifluoromethyl)benzamide
CID 89391347
4-chloro-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26274156

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide (CID 123401907) is N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide is CSc1ccc(C(=O)Nc2ccc(Cl)c(-c3cc4ccccc4[nH]3)c2)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZOLCFBNGLSUZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N2OS/c1-37-21-10-11-22(23(16-21)17-6-4-7-19(13-17)29(31,32)33)28(36)34-20-9-12-25(30)24(15-20)27-14-18-5-2-3-8-26(18)35-27/h2-16,35H,1H3,(H,34,36).
What are the key properties of N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide?
N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 537.01 g/mol, XLogP of 9.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 123401907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).