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

C24H23F3N4O4S — CID 118112620

IUPAC5-[[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C(=O)c3ncccc3O)CC2)s1
InChIInChI=1S/C24H23F3N4O4S/c25-24(26,27)35-19-6-2-1-4-16(19)14-29-22(33)20-8-7-17(36-20)15-30-10-12-31(13-11-30)23(34)21-18(32)5-3-9-28-21/h1-9,32H,10-15H2,(H,29,33)
InChIKeyPPJWQLMQJYASOQ-UHFFFAOYSA-N
MW520.53 g/mol
LogP3.64
Rot. Bonds7

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

5-[[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112620) has the molecular formula C24H23F3N4O4S and a molecular weight of 520.53 g/mol. Its IUPAC name is 5-[[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112620
Molecular FormulaC24H23F3N4O4S
Molecular Weight520.53 g/mol
Exact Mass520.14
IUPAC Name5-[[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C(=O)c3ncccc3O)CC2)s1
InChIInChI=1S/C24H23F3N4O4S/c25-24(26,27)35-19-6-2-1-4-16(19)14-29-22(33)20-8-7-17(36-20)15-30-10-12-31(13-11-30)23(34)21-18(32)5-3-9-28-21/h1-9,32H,10-15H2,(H,29,33)
InChIKeyPPJWQLMQJYASOQ-UHFFFAOYSA-N
XLogP3.64
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
CID 118722757
US9776991, Example 129
CID 118112499
US9776991, Example 72
CID 118112604
US9776991, Example 79
CID 118112617
US9776991, Example 121
CID 118112642
US9776991, Example 67
CID 118112706
US9776991, Example 97
CID 118113008
US9776991, Example 149
CID 118136947
2-[[3-Hydroxy-5-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyridine-2-carbonyl]amino]acetic acid
CID 172446534
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-methoxy-6-thiophen-2-ylpyridine-2-carboxamide
CID 11382770
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-thiophen-2-ylpyridine-2-carboxamide
CID 11404686
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-methoxy-6-pyridin-2-ylsulfanylpyridine-2-carboxamide
CID 11749469

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112620) is 5-[[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C(=O)c3ncccc3O)CC2)s1.
What is the InChIKey of 5-[[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is PPJWQLMQJYASOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4S/c25-24(26,27)35-19-6-2-1-4-16(19)14-29-22(33)20-8-7-17(36-20)15-30-10-12-31(13-11-30)23(34)21-18(32)5-3-9-28-21/h1-9,32H,10-15H2,(H,29,33).
What are the key properties of 5-[[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 520.53 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).