4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine

C30H34F3N3O4S — CID 46102631

IUPAC4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(CCOC(c2ccccc2)c2ccc(N3CCOCC3)cc2)CC1
InChIInChI=1S/C30H34F3N3O4S/c31-30(32,33)26-8-12-28(13-9-26)41(37,38)36-16-14-34(15-17-36)18-23-40-29(24-4-2-1-3-5-24)25-6-10-27(11-7-25)35-19-21-39-22-20-35/h1-13,29H,14-23H2
InChIKeyVSADKBMJLWOGIM-UHFFFAOYSA-N
MW589.68 g/mol
LogP4.65
Rot. Bonds9

About 4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine

4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine (PubChem CID 46102631) has the molecular formula C30H34F3N3O4S and a molecular weight of 589.68 g/mol. Its IUPAC name is 4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine
PubChem CID46102631
Molecular FormulaC30H34F3N3O4S
Molecular Weight589.68 g/mol
Exact Mass589.22
IUPAC Name4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(CCOC(c2ccccc2)c2ccc(N3CCOCC3)cc2)CC1
InChIInChI=1S/C30H34F3N3O4S/c31-30(32,33)26-8-12-28(13-9-26)41(37,38)36-16-14-34(15-17-36)18-23-40-29(24-4-2-1-3-5-24)25-6-10-27(11-7-25)35-19-21-39-22-20-35/h1-13,29H,14-23H2
InChIKeyVSADKBMJLWOGIM-UHFFFAOYSA-N
XLogP4.65
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.68
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,5-difluorophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine
CID 46102646
1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine
CID 46102551
1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 92772362
1-(2-benzhydryloxyethyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 46102630
1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 75447209
1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 55832746
4-[6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazin-4-yl]morpholine
CID 91968933
1-(cyclopropylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 87024873
2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337932
1-(2-benzhydryloxyethyl)piperidin-4-one
CID 10614853
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 29195438
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290

Frequently Asked Questions

What is the IUPAC name of 4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine?
The IUPAC name of 4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine (CID 46102631) is 4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine?
The canonical SMILES for 4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(CCOC(c2ccccc2)c2ccc(N3CCOCC3)cc2)CC1.
What is the InChIKey of 4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine?
The InChIKey is VSADKBMJLWOGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O4S/c31-30(32,33)26-8-12-28(13-9-26)41(37,38)36-16-14-34(15-17-36)18-23-40-29(24-4-2-1-3-5-24)25-6-10-27(11-7-25)35-19-21-39-22-20-35/h1-13,29H,14-23H2.
What are the key properties of 4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine?
4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine has a molecular weight of 589.68 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine is sourced from PubChem (CID 46102631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).