N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide

C25H27F3N4OS — CID 46090884

IUPACN-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
SMILESCSCCCNC(=O)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C25H27F3N4OS/c1-34-15-5-10-29-24(33)21-17-23(30-22-9-3-2-8-20(21)22)32-13-11-31(12-14-32)19-7-4-6-18(16-19)25(26,27)28/h2-4,6-9,16-17H,5,10-15H2,1H3,(H,29,33)
InChIKeyZNDMQZPNCMPBMW-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.06
Rot. Bonds7

About N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide

N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide (PubChem CID 46090884) has the molecular formula C25H27F3N4OS and a molecular weight of 488.58 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
PubChem CID46090884
Molecular FormulaC25H27F3N4OS
Molecular Weight488.58 g/mol
Exact Mass488.19
IUPAC NameN-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
SMILESCSCCCNC(=O)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C25H27F3N4OS/c1-34-15-5-10-29-24(33)21-17-23(30-22-9-3-2-8-20(21)22)32-13-11-31(12-14-32)19-7-4-6-18(16-19)25(26,27)28/h2-4,6-9,16-17H,5,10-15H2,1H3,(H,29,33)
InChIKeyZNDMQZPNCMPBMW-UHFFFAOYSA-N
XLogP5.06
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.06
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-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090822
N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090819
N-methyl-N-(2-methylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090914
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone
CID 92772651
N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide
CID 46090994
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-propoxypropyl)quinoline-4-carboxamide
CID 46090934
[2-(2-fluorophenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4557350
2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide
CID 46091039
(2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 41030750
2,5-dimethyl-1-pyridin-2-yl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-3-carboxamide
CID 55633991
N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 42744071
[2-(4-methoxyphenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1011234

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
The IUPAC name of N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide (CID 46090884) is N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide is CSCCCNC(=O)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12.
What is the InChIKey of N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
The InChIKey is ZNDMQZPNCMPBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4OS/c1-34-15-5-10-29-24(33)21-17-23(30-22-9-3-2-8-20(21)22)32-13-11-31(12-14-32)19-7-4-6-18(16-19)25(26,27)28/h2-4,6-9,16-17H,5,10-15H2,1H3,(H,29,33).
What are the key properties of N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide has a molecular weight of 488.58 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 46090884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).