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

C24H21F5N4O3S — CID 118112499

IUPAC5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C(=O)c3nc(F)ccc3F)CC2)s1
InChIInChI=1S/C24H21F5N4O3S/c25-17-6-8-20(26)31-21(17)23(35)33-11-9-32(10-12-33)14-16-5-7-19(37-16)22(34)30-13-15-3-1-2-4-18(15)36-24(27,28)29/h1-8H,9-14H2,(H,30,34)
InChIKeyKDAHCPXVYNALEN-UHFFFAOYSA-N
MW540.51 g/mol
LogP4.21
Rot. Bonds7

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

5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112499) has the molecular formula C24H21F5N4O3S and a molecular weight of 540.51 g/mol. Its IUPAC name is 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112499
Molecular FormulaC24H21F5N4O3S
Molecular Weight540.51 g/mol
Exact Mass540.13
IUPAC Name5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C(=O)c3nc(F)ccc3F)CC2)s1
InChIInChI=1S/C24H21F5N4O3S/c25-17-6-8-20(26)31-21(17)23(35)33-11-9-32(10-12-33)14-16-5-7-19(37-16)22(34)30-13-15-3-1-2-4-18(15)36-24(27,28)29/h1-8H,9-14H2,(H,30,34)
InChIKeyKDAHCPXVYNALEN-UHFFFAOYSA-N
XLogP4.21
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-N-[(2R)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl]propan-2-yl]-4-propylthiophene-2-carboxamide
CID 91885438
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 72
CID 118112604
US9776991, Example 79
CID 118112617
US9776991, Example 82
CID 118112620
US9776991, Example 121
CID 118112642
US9776991, Example 112
CID 118112670
US9776991, Example 67
CID 118112706
US9776991, Example 97
CID 118113008
US9776991, Example 149
CID 118136947
4-(4-fluorobenzyl)-N-(2-methoxybenzyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 1428064
N-[(2-Methoxyphenyl)methyl]-2-methyl-5-oxo-6-[(thiophen-2-YL)methyl]-5,6-dihydro-1,6-naphthyridine-3-carboxamide
CID 16026714

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112499) is 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(3,6-difluoropyridine-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)c3nc(F)ccc3F)CC2)s1.
What is the InChIKey of 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is KDAHCPXVYNALEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N4O3S/c25-17-6-8-20(26)31-21(17)23(35)33-11-9-32(10-12-33)14-16-5-7-19(37-16)22(34)30-13-15-3-1-2-4-18(15)36-24(27,28)29/h1-8H,9-14H2,(H,30,34).
What are the key properties of 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 540.51 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).