4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide

C27H27F3N2OS — CID 46039523

IUPAC4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1cc2c(cc(C(=O)NCc3cccc(C(F)(F)F)c3)n2Cc2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C27H27F3N2OS/c1-17-12-22-24(34-17)14-23(32(22)16-18-8-10-20(11-9-18)26(2,3)4)25(33)31-15-19-6-5-7-21(13-19)27(28,29)30/h5-14H,15-16H2,1-4H3,(H,31,33)
InChIKeySCZHGZGJPVXOQW-UHFFFAOYSA-N
MW484.59 g/mol
LogP7.31
Rot. Bonds5

About 4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide

4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46039523) has the molecular formula C27H27F3N2OS and a molecular weight of 484.59 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46039523
Molecular FormulaC27H27F3N2OS
Molecular Weight484.59 g/mol
Exact Mass484.18
IUPAC Name4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1cc2c(cc(C(=O)NCc3cccc(C(F)(F)F)c3)n2Cc2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C27H27F3N2OS/c1-17-12-22-24(34-17)14-23(32(22)16-18-8-10-20(11-9-18)26(2,3)4)25(33)31-15-19-6-5-7-21(13-19)27(28,29)30/h5-14H,15-16H2,1-4H3,(H,31,33)
InChIKeySCZHGZGJPVXOQW-UHFFFAOYSA-N
XLogP7.31
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052829
4-(cyclobutylmethyl)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039785
4-[(3-fluorophenyl)methyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039597
N-benzyl-4-[(4-methoxyphenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848733
4-benzyl-N-ethyl-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 46039431
N-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848710
N-[(3-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052152
4-[(2-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848588
3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83287267
4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848585
3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 46948557
4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039032

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 46039523) is 4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide is Cc1cc2c(cc(C(=O)NCc3cccc(C(F)(F)F)c3)n2Cc2ccc(C(C)(C)C)cc2)s1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is SCZHGZGJPVXOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2OS/c1-17-12-22-24(34-17)14-23(32(22)16-18-8-10-20(11-9-18)26(2,3)4)25(33)31-15-19-6-5-7-21(13-19)27(28,29)30/h5-14H,15-16H2,1-4H3,(H,31,33).
What are the key properties of 4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 484.59 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46039523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).