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

C24H27F3N4O4S — CID 118112514

IUPAC5-[[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCN1CC(C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)CC1=O
InChIInChI=1S/C24H27F3N4O4S/c1-29-14-17(12-21(29)32)23(34)31-10-8-30(9-11-31)15-18-6-7-20(36-18)22(33)28-13-16-4-2-3-5-19(16)35-24(25,26)27/h2-7,17H,8-15H2,1H3,(H,28,33)
InChIKeyFEDJZLRLMBKWLX-UHFFFAOYSA-N
MW524.57 g/mol
LogP2.70
Rot. Bonds7

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

5-[[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112514) has the molecular formula C24H27F3N4O4S and a molecular weight of 524.57 g/mol. Its IUPAC name is 5-[[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112514
Molecular FormulaC24H27F3N4O4S
Molecular Weight524.57 g/mol
Exact Mass524.17
IUPAC Name5-[[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCN1CC(C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)CC1=O
InChIInChI=1S/C24H27F3N4O4S/c1-29-14-17(12-21(29)32)23(34)31-10-8-30(9-11-31)15-18-6-7-20(36-18)22(33)28-13-16-4-2-3-5-19(16)35-24(25,26)27/h2-7,17H,8-15H2,1H3,(H,28,33)
InChIKeyFEDJZLRLMBKWLX-UHFFFAOYSA-N
XLogP2.70
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112514) is 5-[[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is CN1CC(C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)CC1=O.
What is the InChIKey of 5-[[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is FEDJZLRLMBKWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O4S/c1-29-14-17(12-21(29)32)23(34)31-10-8-30(9-11-31)15-18-6-7-20(36-18)22(33)28-13-16-4-2-3-5-19(16)35-24(25,26)27/h2-7,17H,8-15H2,1H3,(H,28,33).
What are the key properties of 5-[[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).