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

C22H26F3N3O4S — CID 118112525

IUPAC5-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCC[C@@H](O)C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1
InChIInChI=1S/C22H26F3N3O4S/c1-2-17(29)21(31)28-11-9-27(10-12-28)14-16-7-8-19(33-16)20(30)26-13-15-5-3-4-6-18(15)32-22(23,24)25/h3-8,17,29H,2,9-14H2,1H3,(H,26,30)/t17-/m1/s1
InChIKeyIRFCNAMZUMFJAK-QGZVFWFLSA-N
MW485.53 g/mol
LogP2.99
Rot. Bonds8

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

5-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112525) has the molecular formula C22H26F3N3O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is 5-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112525
Molecular FormulaC22H26F3N3O4S
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC Name5-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCC[C@@H](O)C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1
InChIInChI=1S/C22H26F3N3O4S/c1-2-17(29)21(31)28-11-9-27(10-12-28)14-16-7-8-19(33-16)20(30)26-13-15-5-3-4-6-18(15)32-22(23,24)25/h3-8,17,29H,2,9-14H2,1H3,(H,26,30)/t17-/m1/s1
InChIKeyIRFCNAMZUMFJAK-QGZVFWFLSA-N
XLogP2.99
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112525) is 5-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is CC[C@@H](O)C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1.
What is the InChIKey of 5-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is IRFCNAMZUMFJAK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26F3N3O4S/c1-2-17(29)21(31)28-11-9-27(10-12-28)14-16-7-8-19(33-16)20(30)26-13-15-5-3-4-6-18(15)32-22(23,24)25/h3-8,17,29H,2,9-14H2,1H3,(H,26,30)/t17-/m1/s1.
What are the key properties of 5-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 485.53 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2R)-2-hydroxybutanoyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).