4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide

C21H16F3N3OS — CID 118335562

IUPAC4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide
SMILESCc1csc(C(=O)Nc2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)n1
InChIInChI=1S/C21H16F3N3OS/c1-13-12-29-20(25-13)19(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)
InChIKeySRLVXGJFKLFABP-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-2-carboxamide

4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 118335562) 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-2-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID118335562
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-2-carboxamide
SMILESCc1csc(C(=O)Nc2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)n1
InChIInChI=1S/C21H16F3N3OS/c1-13-12-29-20(25-13)19(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)
InChIKeySRLVXGJFKLFABP-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-2-carboxamide?
The IUPAC name of 4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide (CID 118335562) is 4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide is Cc1csc(C(=O)Nc2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)n1.
What is the InChIKey of 4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is SRLVXGJFKLFABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c1-13-12-29-20(25-13)19(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-2-carboxamide?
4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-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-2-carboxamide is sourced from PubChem (CID 118335562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).