5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C24H23F3N4O2S — CID 118112761

IUPAC5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3cccnc3)CC2)s1
InChIInChI=1S/C24H23F3N4O2S/c25-24(26,27)20-6-2-1-4-17(20)15-29-22(32)21-8-7-19(34-21)16-30-10-12-31(13-11-30)23(33)18-5-3-9-28-14-18/h1-9,14H,10-13,15-16H2,(H,29,32)
InChIKeyCBNUGKKORPXNEQ-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.05
Rot. Bonds6

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

5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112761) has the molecular formula C24H23F3N4O2S and a molecular weight of 488.54 g/mol. Its IUPAC name is 5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112761
Molecular FormulaC24H23F3N4O2S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3cccnc3)CC2)s1
InChIInChI=1S/C24H23F3N4O2S/c25-24(26,27)20-6-2-1-4-17(20)15-29-22(32)21-8-7-19(34-21)16-30-10-12-31(13-11-30)23(33)18-5-3-9-28-14-18/h1-9,14H,10-13,15-16H2,(H,29,32)
InChIKeyCBNUGKKORPXNEQ-UHFFFAOYSA-N
XLogP4.05
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112761) is 5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3cccnc3)CC2)s1.
What is the InChIKey of 5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is CBNUGKKORPXNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2S/c25-24(26,27)20-6-2-1-4-17(20)15-29-22(32)21-8-7-19(34-21)16-30-10-12-31(13-11-30)23(33)18-5-3-9-28-14-18/h1-9,14H,10-13,15-16H2,(H,29,32).
What are the key properties of 5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).