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

C26H27F3N4O5S — CID 118112706

IUPAC5-[[4-(3,6-dimethoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(OC)c(C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)n1
InChIInChI=1S/C26H27F3N4O5S/c1-36-20-8-10-22(37-2)31-23(20)25(35)33-13-11-32(12-14-33)16-18-7-9-21(39-18)24(34)30-15-17-5-3-4-6-19(17)38-26(27,28)29/h3-10H,11-16H2,1-2H3,(H,30,34)
InChIKeyNSQBHHLULZAZLS-UHFFFAOYSA-N
MW564.59 g/mol
LogP3.95
Rot. Bonds9

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

5-[[4-(3,6-dimethoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112706) has the molecular formula C26H27F3N4O5S and a molecular weight of 564.59 g/mol. Its IUPAC name is 5-[[4-(3,6-dimethoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(3,6-dimethoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112706
Molecular FormulaC26H27F3N4O5S
Molecular Weight564.59 g/mol
Exact Mass564.17
IUPAC Name5-[[4-(3,6-dimethoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(OC)c(C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)n1
InChIInChI=1S/C26H27F3N4O5S/c1-36-20-8-10-22(37-2)31-23(20)25(35)33-13-11-32(12-14-33)16-18-7-9-21(39-18)24(34)30-15-17-5-3-4-6-19(17)38-26(27,28)29/h3-10H,11-16H2,1-2H3,(H,30,34)
InChIKeyNSQBHHLULZAZLS-UHFFFAOYSA-N
XLogP3.95
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,6-dimethoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(3,6-dimethoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112706) is 5-[[4-(3,6-dimethoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(3,6-dimethoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(3,6-dimethoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is COc1ccc(OC)c(C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)n1.
What is the InChIKey of 5-[[4-(3,6-dimethoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is NSQBHHLULZAZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5S/c1-36-20-8-10-22(37-2)31-23(20)25(35)33-13-11-32(12-14-33)16-18-7-9-21(39-18)24(34)30-15-17-5-3-4-6-19(17)38-26(27,28)29/h3-10H,11-16H2,1-2H3,(H,30,34).
What are the key properties of 5-[[4-(3,6-dimethoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(3,6-dimethoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 564.59 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,6-dimethoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).