[2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

C24H23ClF3N3OS — CID 25068507

IUPAC[2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H23ClF3N3OS/c1-15-20(21(23(29)33-15)22(32)16-5-7-18(25)8-6-16)14-30-9-11-31(12-10-30)19-4-2-3-17(13-19)24(26,27)28/h2-8,13H,9-12,14,29H2,1H3
InChIKeyKMGBMOJTGYSBOJ-UHFFFAOYSA-N
MW493.98 g/mol
LogP5.86
Rot. Bonds5

About [2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25068507) has the molecular formula C24H23ClF3N3OS and a molecular weight of 493.98 g/mol. Its IUPAC name is [2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25068507
Molecular FormulaC24H23ClF3N3OS
Molecular Weight493.98 g/mol
Exact Mass493.12
IUPAC Name[2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H23ClF3N3OS/c1-15-20(21(23(29)33-15)22(32)16-5-7-18(25)8-6-16)14-30-9-11-31(12-10-30)19-4-2-3-17(13-19)24(26,27)28/h2-8,13H,9-12,14,29H2,1H3
InChIKeyKMGBMOJTGYSBOJ-UHFFFAOYSA-N
XLogP5.86
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.98
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 25068507) is [2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is KMGBMOJTGYSBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3OS/c1-15-20(21(23(29)33-15)22(32)16-5-7-18(25)8-6-16)14-30-9-11-31(12-10-30)19-4-2-3-17(13-19)24(26,27)28/h2-8,13H,9-12,14,29H2,1H3.
What are the key properties of [2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 493.98 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25068507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).