8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline

C29H28F3N3O3S — CID 46102556

IUPAC8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline
SMILESO=S(=O)(c1cccc2cccnc12)N1CCN(CCOC(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H28F3N3O3S/c30-29(31,32)25-12-4-10-24(21-25)28(23-7-2-1-3-8-23)38-20-19-34-15-17-35(18-16-34)39(36,37)26-13-5-9-22-11-6-14-33-27(22)26/h1-14,21,28H,15-20H2
InChIKeyUGVZZJTVVHGZMY-UHFFFAOYSA-N
MW555.62 g/mol
LogP5.37
Rot. Bonds8

About 8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline

8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline (PubChem CID 46102556) has the molecular formula C29H28F3N3O3S and a molecular weight of 555.62 g/mol. Its IUPAC name is 8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline.

Molecular Properties

Compound Name8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline
PubChem CID46102556
Molecular FormulaC29H28F3N3O3S
Molecular Weight555.62 g/mol
Exact Mass555.18
IUPAC Name8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline
SMILESO=S(=O)(c1cccc2cccnc12)N1CCN(CCOC(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H28F3N3O3S/c30-29(31,32)25-12-4-10-24(21-25)28(23-7-2-1-3-8-23)38-20-19-34-15-17-35(18-16-34)39(36,37)26-13-5-9-22-11-6-14-33-27(22)26/h1-14,21,28H,15-20H2
InChIKeyUGVZZJTVVHGZMY-UHFFFAOYSA-N
XLogP5.37
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline with MolForge

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Related Compounds

8-Methyl-1-[1-(quinoline-8-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11270546
1-[1-(Quinoline-8-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11384694
4-Benzyl-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 68233447
3-((4-(2-(Bis(4-fluorophenyl)methoxy)ethyl)piperazin-1-yl)methyl)quinoline
CID 10552447
3-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-ylmethyl]-quinoline
CID 10599113
6-((4-(2-(Bis(4-fluorophenyl)methoxy)ethyl)piperazin-1-yl)methyl)quinoline
CID 10624311
6-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-ylmethyl]-quinoline
CID 10717844
N-(Cyclohexylmethyl)-N-[3-(4-(2-methoxyphenyl)-piperazin-1-yl)-propyl]quinoline-8-sulfonamide
CID 46232689
N-ethyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-8-sulfonamide
CID 57395599
4-(3-Methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 45911350
8-{[4-(2-Methoxyphenyl)piperazin-1-yl]sulfonyl}quinoline
CID 1414417
N-[bis(4-fluorophenyl)methoxy]-1-quinolin-8-ylsulfonylpiperidin-4-imine
CID 57992679

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline?
The IUPAC name of 8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline (CID 46102556) is 8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline.
What is the SMILES notation for 8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline?
The canonical SMILES for 8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline is O=S(=O)(c1cccc2cccnc12)N1CCN(CCOC(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline?
The InChIKey is UGVZZJTVVHGZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3S/c30-29(31,32)25-12-4-10-24(21-25)28(23-7-2-1-3-8-23)38-20-19-34-15-17-35(18-16-34)39(36,37)26-13-5-9-22-11-6-14-33-27(22)26/h1-14,21,28H,15-20H2.
What are the key properties of 8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline?
8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline has a molecular weight of 555.62 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]sulfonylquinoline is sourced from PubChem (CID 46102556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).