N-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide

C22H25F3N4O2S — CID 68739731

IUPACN-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCCSCCNC(=O)c1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C22H25F3N4O2S/c1-2-32-13-8-26-20(30)17-6-7-19(27-15-17)28-9-11-29(12-10-28)21(31)16-4-3-5-18(14-16)22(23,24)25/h3-7,14-15H,2,8-13H2,1H3,(H,26,30)
InChIKeyJWSAGICOTTXEAT-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.55
Rot. Bonds7

About N-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide

N-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 68739731) has the molecular formula C22H25F3N4O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID68739731
Molecular FormulaC22H25F3N4O2S
Molecular Weight466.53 g/mol
Exact Mass466.17
IUPAC NameN-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCCSCCNC(=O)c1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C22H25F3N4O2S/c1-2-32-13-8-26-20(30)17-6-7-19(27-15-17)28-9-11-29(12-10-28)21(31)16-4-3-5-18(14-16)22(23,24)25/h3-7,14-15H,2,8-13H2,1H3,(H,26,30)
InChIKeyJWSAGICOTTXEAT-UHFFFAOYSA-N
XLogP3.55
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 68736593
N-pentyl-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 68737275
N-(2-ethylsulfanylethyl)-6-(4-pentanoylpiperazin-1-yl)pyridine-3-carboxamide
CID 11280398
N-[2-(3-chlorophenyl)ethyl]-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 68738553
N-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42856885
5-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122053080
N-[6-(4-propanoylpiperazin-1-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42850057
N-hexyl-6-[4-(naphthalene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 68737746
[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 122341421
N-[6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 46041909
ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate
CID 26287782
[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121113768

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide (CID 68739731) is N-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide is CCSCCNC(=O)c1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc1.
What is the InChIKey of N-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is JWSAGICOTTXEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2S/c1-2-32-13-8-26-20(30)17-6-7-19(27-15-17)28-9-11-29(12-10-28)21(31)16-4-3-5-18(14-16)22(23,24)25/h3-7,14-15H,2,8-13H2,1H3,(H,26,30).
What are the key properties of N-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
N-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 466.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 68739731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).