4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide

C21H16F3N3OS — CID 118335556

IUPAC4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C21H16F3N3OS/c1-13-19(29-12-25-13)20(28)26-17-11-27(18-5-3-2-4-16(17)18)10-14-6-8-15(9-7-14)21(22,23)24/h2-9,11-12H,10H2,1H3,(H,26,28)
InChIKeyWEXQIZWCWXFHQD-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.73
Rot. Bonds4

About 4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide

4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 118335556) has the molecular formula C21H16F3N3OS and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide
PubChem CID118335556
Molecular FormulaC21H16F3N3OS
Molecular Weight415.44 g/mol
Exact Mass415.10
IUPAC Name4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C21H16F3N3OS/c1-13-19(29-12-25-13)20(28)26-17-11-27(18-5-3-2-4-16(17)18)10-14-6-8-15(9-7-14)21(22,23)24/h2-9,11-12H,10H2,1H3,(H,26,28)
InChIKeyWEXQIZWCWXFHQD-UHFFFAOYSA-N
XLogP5.73
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide (CID 118335556) is 4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of 4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is WEXQIZWCWXFHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c1-13-19(29-12-25-13)20(28)26-17-11-27(18-5-3-2-4-16(17)18)10-14-6-8-15(9-7-14)21(22,23)24/h2-9,11-12H,10H2,1H3,(H,26,28).
What are the key properties of 4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide?
4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118335556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).