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

C23H27F3N4O3S — CID 118112505

IUPAC5-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C(=O)N3CCCC3)CC2)s1
InChIInChI=1S/C23H27F3N4O3S/c24-23(25,26)33-19-6-2-1-5-17(19)15-27-21(31)20-8-7-18(34-20)16-28-11-13-30(14-12-28)22(32)29-9-3-4-10-29/h1-2,5-8H,3-4,9-16H2,(H,27,31)
InChIKeyIASLSLJLFPZWJH-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.91
Rot. Bonds6

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

5-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112505) has the molecular formula C23H27F3N4O3S and a molecular weight of 496.56 g/mol. Its IUPAC name is 5-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112505
Molecular FormulaC23H27F3N4O3S
Molecular Weight496.56 g/mol
Exact Mass496.18
IUPAC Name5-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C(=O)N3CCCC3)CC2)s1
InChIInChI=1S/C23H27F3N4O3S/c24-23(25,26)33-19-6-2-1-5-17(19)15-27-21(31)20-8-7-18(34-20)16-28-11-13-30(14-12-28)22(32)29-9-3-4-10-29/h1-2,5-8H,3-4,9-16H2,(H,27,31)
InChIKeyIASLSLJLFPZWJH-UHFFFAOYSA-N
XLogP3.91
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112505) is 5-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(C(=O)N3CCCC3)CC2)s1.
What is the InChIKey of 5-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is IASLSLJLFPZWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3S/c24-23(25,26)33-19-6-2-1-5-17(19)15-27-21(31)20-8-7-18(34-20)16-28-11-13-30(14-12-28)22(32)29-9-3-4-10-29/h1-2,5-8H,3-4,9-16H2,(H,27,31).
What are the key properties of 5-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 496.56 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).