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

C25H25F3N4O4S — CID 118112617

IUPAC5-[[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(O)c(C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)n1
InChIInChI=1S/C25H25F3N4O4S/c1-16-6-8-19(33)22(30-16)24(35)32-12-10-31(11-13-32)15-18-7-9-21(37-18)23(34)29-14-17-4-2-3-5-20(17)36-25(26,27)28/h2-9,33H,10-15H2,1H3,(H,29,34)
InChIKeyNBPBNVSQWZMNAJ-UHFFFAOYSA-N
MW534.56 g/mol
LogP3.94
Rot. Bonds7

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

5-[[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112617) has the molecular formula C25H25F3N4O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is 5-[[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112617
Molecular FormulaC25H25F3N4O4S
Molecular Weight534.56 g/mol
Exact Mass534.15
IUPAC Name5-[[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(O)c(C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)n1
InChIInChI=1S/C25H25F3N4O4S/c1-16-6-8-19(33)22(30-16)24(35)32-12-10-31(11-13-32)15-18-7-9-21(37-18)23(34)29-14-17-4-2-3-5-20(17)36-25(26,27)28/h2-9,33H,10-15H2,1H3,(H,29,34)
InChIKeyNBPBNVSQWZMNAJ-UHFFFAOYSA-N
XLogP3.94
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112617) is 5-[[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is Cc1ccc(O)c(C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)n1.
What is the InChIKey of 5-[[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is NBPBNVSQWZMNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c1-16-6-8-19(33)22(30-16)24(35)32-12-10-31(11-13-32)15-18-7-9-21(37-18)23(34)29-14-17-4-2-3-5-20(17)36-25(26,27)28/h2-9,33H,10-15H2,1H3,(H,29,34).
What are the key properties of 5-[[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 534.56 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-hydroxy-6-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).