5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

C25H27F3N4O4S — CID 118112955

IUPAC5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN3CCN(c4ccc(CO)cn4)CC3)s2)c(OC(F)(F)F)c1
InChIInChI=1S/C25H27F3N4O4S/c1-35-19-4-3-18(21(12-19)36-25(26,27)28)14-30-24(34)22-6-5-20(37-22)15-31-8-10-32(11-9-31)23-7-2-17(16-33)13-29-23/h2-7,12-13,33H,8-11,14-16H2,1H3,(H,30,34)
InChIKeyNMTKIZVEICEWON-UHFFFAOYSA-N
MW536.58 g/mol
LogP3.79
Rot. Bonds9

About 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112955) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112955
Molecular FormulaC25H27F3N4O4S
Molecular Weight536.58 g/mol
Exact Mass536.17
IUPAC Name5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN3CCN(c4ccc(CO)cn4)CC3)s2)c(OC(F)(F)F)c1
InChIInChI=1S/C25H27F3N4O4S/c1-35-19-4-3-18(21(12-19)36-25(26,27)28)14-30-24(34)22-6-5-20(37-22)15-31-8-10-32(11-9-31)23-7-2-17(16-33)13-29-23/h2-7,12-13,33H,8-11,14-16H2,1H3,(H,30,34)
InChIKeyNMTKIZVEICEWON-UHFFFAOYSA-N
XLogP3.79
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112955) is 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is COc1ccc(CNC(=O)c2ccc(CN3CCN(c4ccc(CO)cn4)CC3)s2)c(OC(F)(F)F)c1.
What is the InChIKey of 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is NMTKIZVEICEWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c1-35-19-4-3-18(21(12-19)36-25(26,27)28)14-30-24(34)22-6-5-20(37-22)15-31-8-10-32(11-9-31)23-7-2-17(16-33)13-29-23/h2-7,12-13,33H,8-11,14-16H2,1H3,(H,30,34).
What are the key properties of 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 536.58 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).