N-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide

C22H19F3N4O2S — CID 46704696

IUPACN-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cccnc1N1CCN(C(=O)c2cc(F)cc(F)c2F)CC1
InChIInChI=1S/C22H19F3N4O2S/c23-14-11-17(19(25)18(24)12-14)22(31)29-8-6-28(7-9-29)20-16(4-1-5-26-20)21(30)27-13-15-3-2-10-32-15/h1-5,10-12H,6-9,13H2,(H,27,30)
InChIKeyXZPPJPFCGDOYRT-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.45
Rot. Bonds5

About N-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide

N-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 46704696) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide
PubChem CID46704696
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC NameN-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cccnc1N1CCN(C(=O)c2cc(F)cc(F)c2F)CC1
InChIInChI=1S/C22H19F3N4O2S/c23-14-11-17(19(25)18(24)12-14)22(31)29-8-6-28(7-9-29)20-16(4-1-5-26-20)21(30)27-13-15-3-2-10-32-15/h1-5,10-12H,6-9,13H2,(H,27,30)
InChIKeyXZPPJPFCGDOYRT-UHFFFAOYSA-N
XLogP3.45
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide (CID 46704696) is N-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide is O=C(NCc1cccs1)c1cccnc1N1CCN(C(=O)c2cc(F)cc(F)c2F)CC1.
What is the InChIKey of N-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is XZPPJPFCGDOYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c23-14-11-17(19(25)18(24)12-14)22(31)29-8-6-28(7-9-29)20-16(4-1-5-26-20)21(30)27-13-15-3-2-10-32-15/h1-5,10-12H,6-9,13H2,(H,27,30).
What are the key properties of N-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide?
N-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 460.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46704696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).