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

C27H28F3N3O5S — CID 118112786

IUPAC5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2OC(F)(F)F)sc1CN1CCN(C(=O)c2c(C)cc(=O)oc2C)CC1
InChIInChI=1S/C27H28F3N3O5S/c1-16-12-21(25(35)31-14-19-6-4-5-7-20(19)38-27(28,29)30)39-22(16)15-32-8-10-33(11-9-32)26(36)24-17(2)13-23(34)37-18(24)3/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,31,35)
InChIKeySHSXWBVLVLWXHM-UHFFFAOYSA-N
MW563.60 g/mol
LogP4.41
Rot. Bonds7

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

5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112786) has the molecular formula C27H28F3N3O5S and a molecular weight of 563.60 g/mol. Its IUPAC name is 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112786
Molecular FormulaC27H28F3N3O5S
Molecular Weight563.60 g/mol
Exact Mass563.17
IUPAC Name5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2OC(F)(F)F)sc1CN1CCN(C(=O)c2c(C)cc(=O)oc2C)CC1
InChIInChI=1S/C27H28F3N3O5S/c1-16-12-21(25(35)31-14-19-6-4-5-7-20(19)38-27(28,29)30)39-22(16)15-32-8-10-33(11-9-32)26(36)24-17(2)13-23(34)37-18(24)3/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,31,35)
InChIKeySHSXWBVLVLWXHM-UHFFFAOYSA-N
XLogP4.41
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-methyl-N-(3-((2-oxo-2H-chromen-4-yl)amino)propyl)thiophene-2-carboxamide
CID 30342999
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-methoxyphenyl)thiophene-2-carboxamide
CID 18180586
N,N-Diethyl-5-(spiro[chromene-2,4''-piperidine]-4-yl)thiophene-2-carboxamide
CID 44254058
N,N-Diethyl-4-(spiro[chromene-2,4''-piperidine]-4-yl)thiophene-2-carboxamide
CID 44254060
US9776991, Example 19
CID 118112505
US9776991, Example 17
CID 118112570
US9776991, Example 32
CID 118112613
US9776991, Example 54
CID 118112675
US9776991, Example 37
CID 118112773
US9776991, Example 35
CID 118112922
US9776991, Example 33
CID 118113012
US9776991, Example 38
CID 118113055

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112786) is 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is Cc1cc(C(=O)NCc2ccccc2OC(F)(F)F)sc1CN1CCN(C(=O)c2c(C)cc(=O)oc2C)CC1.
What is the InChIKey of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is SHSXWBVLVLWXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5S/c1-16-12-21(25(35)31-14-19-6-4-5-7-20(19)38-27(28,29)30)39-22(16)15-32-8-10-33(11-9-32)26(36)24-17(2)13-23(34)37-18(24)3/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,31,35).
What are the key properties of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).