N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide

C21H23ClF3N3OS — CID 134548383

IUPACN-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1cc(N2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23ClF3N3OS/c1-2-30-19-4-3-17(22)10-15(19)13-27-20(29)14-9-16(21(23,24)25)12-18(11-14)28-7-5-26-6-8-28/h3-4,9-12,26H,2,5-8,13H2,1H3,(H,27,29)
InChIKeyNFXZTSBYJOVAET-UHFFFAOYSA-N
MW457.95 g/mol
LogP4.81
Rot. Bonds6

About N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide

N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide (PubChem CID 134548383) has the molecular formula C21H23ClF3N3OS and a molecular weight of 457.95 g/mol. Its IUPAC name is N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide
PubChem CID134548383
Molecular FormulaC21H23ClF3N3OS
Molecular Weight457.95 g/mol
Exact Mass457.12
IUPAC NameN-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1cc(N2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23ClF3N3OS/c1-2-30-19-4-3-17(22)10-15(19)13-27-20(29)14-9-16(21(23,24)25)12-18(11-14)28-7-5-26-6-8-28/h3-4,9-12,26H,2,5-8,13H2,1H3,(H,27,29)
InChIKeyNFXZTSBYJOVAET-UHFFFAOYSA-N
XLogP4.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide (CID 134548383) is N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide is CCSc1ccc(Cl)cc1CNC(=O)c1cc(N2CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide?
The InChIKey is NFXZTSBYJOVAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3OS/c1-2-30-19-4-3-17(22)10-15(19)13-27-20(29)14-9-16(21(23,24)25)12-18(11-14)28-7-5-26-6-8-28/h3-4,9-12,26H,2,5-8,13H2,1H3,(H,27,29).
What are the key properties of N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide?
N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide has a molecular weight of 457.95 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 134548383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).