2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide

C42H29F6N5O3S — CID 166823038

IUPAC2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccoc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3nc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)cs3)cc12
InChIInChI=1S/C42H29F6N5O3S/c1-24-16-17-56-37(24)39(55)50-33-22-53(20-26-8-13-29(14-9-26)42(46,47)48)36-15-10-27(18-31(33)36)40-51-34(23-57-40)38(54)49-32-21-52(35-5-3-2-4-30(32)35)19-25-6-11-28(12-7-25)41(43,44)45/h2-18,21-23H,19-20H2,1H3,(H,49,54)(H,50,55)
InChIKeyIYNLVDJUZDBNDT-UHFFFAOYSA-N
MW797.78 g/mol
LogP11.26
Rot. Bonds9

About 2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide

2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 166823038) has the molecular formula C42H29F6N5O3S and a molecular weight of 797.78 g/mol. Its IUPAC name is 2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID166823038
Molecular FormulaC42H29F6N5O3S
Molecular Weight797.78 g/mol
Exact Mass797.19
IUPAC Name2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccoc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3nc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)cs3)cc12
InChIInChI=1S/C42H29F6N5O3S/c1-24-16-17-56-37(24)39(55)50-33-22-53(20-26-8-13-29(14-9-26)42(46,47)48)36-15-10-27(18-31(33)36)40-51-34(23-57-40)38(54)49-32-21-52(35-5-3-2-4-30(32)35)19-25-6-11-28(12-7-25)41(43,44)45/h2-18,21-23H,19-20H2,1H3,(H,49,54)(H,50,55)
InChIKeyIYNLVDJUZDBNDT-UHFFFAOYSA-N
XLogP11.26
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.78
LogP ≤ 511.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide (CID 166823038) is 2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide is Cc1ccoc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3nc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)cs3)cc12.
What is the InChIKey of 2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is IYNLVDJUZDBNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29F6N5O3S/c1-24-16-17-56-37(24)39(55)50-33-22-53(20-26-8-13-29(14-9-26)42(46,47)48)36-15-10-27(18-31(33)36)40-51-34(23-57-40)38(54)49-32-21-52(35-5-3-2-4-30(32)35)19-25-6-11-28(12-7-25)41(43,44)45/h2-18,21-23H,19-20H2,1H3,(H,49,54)(H,50,55).
What are the key properties of 2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide?
2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 797.78 g/mol, XLogP of 11.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methylfuran-2-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 166823038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).