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

C23H27F3N4O4S — CID 118112549

IUPAC5-[[4-(morpholine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C(=O)C3COCCN3)CC2)s1
InChIInChI=1S/C23H27F3N4O4S/c24-23(25,26)34-19-4-2-1-3-16(19)13-28-21(31)20-6-5-17(35-20)14-29-8-10-30(11-9-29)22(32)18-15-33-12-7-27-18/h1-6,18,27H,7-15H2,(H,28,31)
InChIKeyWVXXNFCTGNARIQ-UHFFFAOYSA-N
MW512.55 g/mol
LogP2.21
Rot. Bonds7

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

5-[[4-(morpholine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112549) has the molecular formula C23H27F3N4O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is 5-[[4-(morpholine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(morpholine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112549
Molecular FormulaC23H27F3N4O4S
Molecular Weight512.55 g/mol
Exact Mass512.17
IUPAC Name5-[[4-(morpholine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C(=O)C3COCCN3)CC2)s1
InChIInChI=1S/C23H27F3N4O4S/c24-23(25,26)34-19-4-2-1-3-16(19)13-28-21(31)20-6-5-17(35-20)14-29-8-10-30(11-9-29)22(32)18-15-33-12-7-27-18/h1-6,18,27H,7-15H2,(H,28,31)
InChIKeyWVXXNFCTGNARIQ-UHFFFAOYSA-N
XLogP2.21
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(morpholine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(morpholine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112549) is 5-[[4-(morpholine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(morpholine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(morpholine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C(=O)C3COCCN3)CC2)s1.
What is the InChIKey of 5-[[4-(morpholine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is WVXXNFCTGNARIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O4S/c24-23(25,26)34-19-4-2-1-3-16(19)13-28-21(31)20-6-5-17(35-20)14-29-8-10-30(11-9-29)22(32)18-15-33-12-7-27-18/h1-6,18,27H,7-15H2,(H,28,31).
What are the key properties of 5-[[4-(morpholine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(morpholine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(morpholine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).