1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine

C35H32F3NO5S2 — CID 59751435

IUPAC1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine
SMILESO=S(=O)(c1ccc(-c2sc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C35H32F3NO5S2/c36-35(37,38)46(40,41)30-16-9-26(10-17-30)34-33(31-18-15-29(23-32(31)45-34)43-24-25-7-3-1-4-8-25)44-28-13-11-27(12-14-28)42-22-21-39-19-5-2-6-20-39/h1,3-4,7-18,23H,2,5-6,19-22,24H2
InChIKeyAJEBXOAZRWRNGZ-UHFFFAOYSA-N
MW667.77 g/mol
LogP9.10
Rot. Bonds11

About 1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine

1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine (PubChem CID 59751435) has the molecular formula C35H32F3NO5S2 and a molecular weight of 667.77 g/mol. Its IUPAC name is 1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine
PubChem CID59751435
Molecular FormulaC35H32F3NO5S2
Molecular Weight667.77 g/mol
Exact Mass667.17
IUPAC Name1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine
SMILESO=S(=O)(c1ccc(-c2sc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C35H32F3NO5S2/c36-35(37,38)46(40,41)30-16-9-26(10-17-30)34-33(31-18-15-29(23-32(31)45-34)43-24-25-7-3-1-4-8-25)44-28-13-11-27(12-14-28)42-22-21-39-19-5-2-6-20-39/h1,3-4,7-18,23H,2,5-6,19-22,24H2
InChIKeyAJEBXOAZRWRNGZ-UHFFFAOYSA-N
XLogP9.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine
CID 69076496
[3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate
CID 87680236
[4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride
CID 21253266
1-[2-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethyl]piperidine
CID 15429025
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223
4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde
CID 143085048
4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate
CID 153129540
5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(trifluoromethylsulfonyl)phenyl]naphthalen-2-ol
CID 10053779
[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21191121
[4-[3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-[4-(trifluoromethyl)phenyl]sulfonyloxy-1-benzothiophen-2-yl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155549933
3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 56961799

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine (CID 59751435) is 1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine is O=S(=O)(c1ccc(-c2sc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1)C(F)(F)F.
What is the InChIKey of 1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine?
The InChIKey is AJEBXOAZRWRNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3NO5S2/c36-35(37,38)46(40,41)30-16-9-26(10-17-30)34-33(31-18-15-29(23-32(31)45-34)43-24-25-7-3-1-4-8-25)44-28-13-11-27(12-14-28)42-22-21-39-19-5-2-6-20-39/h1,3-4,7-18,23H,2,5-6,19-22,24H2.
What are the key properties of 1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine?
1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine has a molecular weight of 667.77 g/mol, XLogP of 9.10, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine is sourced from PubChem (CID 59751435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).