5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C26H26F3N3O4S — CID 118112542

IUPAC5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1
InChIInChI=1S/C26H26F3N3O4S/c1-16-13-22(33)36-17(2)23(16)25(35)32-11-9-31(10-12-32)15-19-7-8-21(37-19)24(34)30-14-18-5-3-4-6-20(18)26(27,28)29/h3-8,13H,9-12,14-15H2,1-2H3,(H,30,34)
InChIKeyDHRFMNGGHPEEDW-UHFFFAOYSA-N
MW533.57 g/mol
LogP4.22
Rot. Bonds6

About 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112542) has the molecular formula C26H26F3N3O4S and a molecular weight of 533.57 g/mol. Its IUPAC name is 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112542
Molecular FormulaC26H26F3N3O4S
Molecular Weight533.57 g/mol
Exact Mass533.16
IUPAC Name5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1
InChIInChI=1S/C26H26F3N3O4S/c1-16-13-22(33)36-17(2)23(16)25(35)32-11-9-31(10-12-32)15-19-7-8-21(37-19)24(34)30-14-18-5-3-4-6-20(18)26(27,28)29/h3-8,13H,9-12,14-15H2,1-2H3,(H,30,34)
InChIKeyDHRFMNGGHPEEDW-UHFFFAOYSA-N
XLogP4.22
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9776991, Example 31
CID 118112815
US9776991, Example 33
CID 118113012
US9776991, Example 152
CID 118112500
US9776991, Example 76
CID 118112582
US9776991, Example 119
CID 118112586
US9776991, Example 98
CID 118112652
US9776991, Example 60
CID 118112685
US9776991, Example 75
CID 118112729
US9776991, Example 9
CID 118112839
US9776991, Example 28
CID 135236090
US9776991, Example 10
CID 135236091
US9776991, Example 23
CID 135236114

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112542) is 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is Cc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1.
What is the InChIKey of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is DHRFMNGGHPEEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4S/c1-16-13-22(33)36-17(2)23(16)25(35)32-11-9-31(10-12-32)15-19-7-8-21(37-19)24(34)30-14-18-5-3-4-6-20(18)26(27,28)29/h3-8,13H,9-12,14-15H2,1-2H3,(H,30,34).
What are the key properties of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 533.57 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).