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

C23H21ClF3N3OS — CID 25068827

IUPAC[2-amino-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3N3OS/c24-18-5-1-15(2-6-18)21(31)20-16(14-32-22(20)28)13-29-9-11-30(12-10-29)19-7-3-17(4-8-19)23(25,26)27/h1-8,14H,9-13,28H2
InChIKeyPIGHLLPGQFTIDD-UHFFFAOYSA-N
MW479.96 g/mol
LogP5.56
Rot. Bonds5

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

[2-amino-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25068827) has the molecular formula C23H21ClF3N3OS and a molecular weight of 479.96 g/mol. Its IUPAC name is [2-amino-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25068827
Molecular FormulaC23H21ClF3N3OS
Molecular Weight479.96 g/mol
Exact Mass479.10
IUPAC Name[2-amino-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3N3OS/c24-18-5-1-15(2-6-18)21(31)20-16(14-32-22(20)28)13-29-9-11-30(12-10-29)19-7-3-17(4-8-19)23(25,26)27/h1-8,14H,9-13,28H2
InChIKeyPIGHLLPGQFTIDD-UHFFFAOYSA-N
XLogP5.56
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 25068827) is [2-amino-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Nc1scc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is PIGHLLPGQFTIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3OS/c24-18-5-1-15(2-6-18)21(31)20-16(14-32-22(20)28)13-29-9-11-30(12-10-29)19-7-3-17(4-8-19)23(25,26)27/h1-8,14H,9-13,28H2.
What are the key properties of [2-amino-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 479.96 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25068827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).