4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide

C28H25F3N2O4S — CID 71071889

IUPAC4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide
SMILESCOc1cc(N(c2ccsc2)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc(OC)c1OC
InChIInChI=1S/C28H25F3N2O4S/c1-17-8-9-18(27(34)32-20-7-5-6-19(13-20)28(29,30)31)12-23(17)33(21-10-11-38-16-21)22-14-24(35-2)26(37-4)25(15-22)36-3/h5-16H,1-4H3,(H,32,34)
InChIKeyAOOYAEVWRWKDBI-UHFFFAOYSA-N
MW542.58 g/mol
LogP7.82
Rot. Bonds8

About 4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide

4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide (PubChem CID 71071889) has the molecular formula C28H25F3N2O4S and a molecular weight of 542.58 g/mol. Its IUPAC name is 4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide
PubChem CID71071889
Molecular FormulaC28H25F3N2O4S
Molecular Weight542.58 g/mol
Exact Mass542.15
IUPAC Name4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide
SMILESCOc1cc(N(c2ccsc2)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc(OC)c1OC
InChIInChI=1S/C28H25F3N2O4S/c1-17-8-9-18(27(34)32-20-7-5-6-19(13-20)28(29,30)31)12-23(17)33(21-10-11-38-16-21)22-14-24(35-2)26(37-4)25(15-22)36-3/h5-16H,1-4H3,(H,32,34)
InChIKeyAOOYAEVWRWKDBI-UHFFFAOYSA-N
XLogP7.82
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
[2-methoxy-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 17362444
3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 43878187
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 24823425
4-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 103955327
3-methyl-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 7900704
4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 68505609
1-ethoxy-1-thiophen-3-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 174764885
4,5,6-trimethoxy-N-[3-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide
CID 4975849
3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide
CID 126228131
1-phenyl-1-thiophen-3-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 174764880
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide?
The IUPAC name of 4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide (CID 71071889) is 4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide.
What is the SMILES notation for 4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide?
The canonical SMILES for 4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide is COc1cc(N(c2ccsc2)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc(OC)c1OC.
What is the InChIKey of 4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide?
The InChIKey is AOOYAEVWRWKDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O4S/c1-17-8-9-18(27(34)32-20-7-5-6-19(13-20)28(29,30)31)12-23(17)33(21-10-11-38-16-21)22-14-24(35-2)26(37-4)25(15-22)36-3/h5-16H,1-4H3,(H,32,34).
What are the key properties of 4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide?
4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide has a molecular weight of 542.58 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxy-N-thiophen-3-ylanilino)benzamide is sourced from PubChem (CID 71071889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).