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

C24H25F3N4O3S — CID 118112663

IUPAC5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(c3ccc(CO)cn3)CC2)s1
InChIInChI=1S/C24H25F3N4O3S/c25-24(26,27)34-20-4-2-1-3-18(20)14-29-23(33)21-7-6-19(35-21)15-30-9-11-31(12-10-30)22-8-5-17(16-32)13-28-22/h1-8,13,32H,9-12,14-16H2,(H,29,33)
InChIKeyAGHSUYSNITYMAH-UHFFFAOYSA-N
MW506.55 g/mol
LogP3.79
Rot. Bonds8

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

5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112663) has the molecular formula C24H25F3N4O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112663
Molecular FormulaC24H25F3N4O3S
Molecular Weight506.55 g/mol
Exact Mass506.16
IUPAC Name5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(c3ccc(CO)cn3)CC2)s1
InChIInChI=1S/C24H25F3N4O3S/c25-24(26,27)34-20-4-2-1-3-18(20)14-29-23(33)21-7-6-19(35-21)15-30-9-11-31(12-10-30)22-8-5-17(16-32)13-28-22/h1-8,13,32H,9-12,14-16H2,(H,29,33)
InChIKeyAGHSUYSNITYMAH-UHFFFAOYSA-N
XLogP3.79
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112663) is 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(c3ccc(CO)cn3)CC2)s1.
What is the InChIKey of 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is AGHSUYSNITYMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3S/c25-24(26,27)34-20-4-2-1-3-18(20)14-29-23(33)21-7-6-19(35-21)15-30-9-11-31(12-10-30)22-8-5-17(16-32)13-28-22/h1-8,13,32H,9-12,14-16H2,(H,29,33).
What are the key properties of 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 506.55 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).