(3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine

C36H36FNO4S — CID 121427191

IUPAC(3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine
SMILESCOc1ccc(-c2sc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2)cc1
InChIInChI=1S/C36H36FNO4S/c1-25(38-19-18-27(21-37)22-38)23-40-30-12-14-31(15-13-30)42-35-33-17-16-32(41-24-26-6-4-3-5-7-26)20-34(33)43-36(35)28-8-10-29(39-2)11-9-28/h3-17,20,25,27H,18-19,21-24H2,1-2H3/t25-,27-/m0/s1
InChIKeyJVVINGDXFUCJLM-BDYUSTAISA-N
MW597.75 g/mol
LogP9.01
Rot. Bonds12

About (3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine

(3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine (PubChem CID 121427191) has the molecular formula C36H36FNO4S and a molecular weight of 597.75 g/mol. Its IUPAC name is (3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine
PubChem CID121427191
Molecular FormulaC36H36FNO4S
Molecular Weight597.75 g/mol
Exact Mass597.23
IUPAC Name(3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine
SMILESCOc1ccc(-c2sc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2)cc1
InChIInChI=1S/C36H36FNO4S/c1-25(38-19-18-27(21-37)22-38)23-40-30-12-14-31(15-13-30)42-35-33-17-16-32(41-24-26-6-4-3-5-7-26)20-34(33)43-36(35)28-8-10-29(39-2)11-9-28/h3-17,20,25,27H,18-19,21-24H2,1-2H3/t25-,27-/m0/s1
InChIKeyJVVINGDXFUCJLM-BDYUSTAISA-N
XLogP9.01
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.75
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine with MolForge

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Related Compounds

1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine
CID 69076496
1-[2-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethyl]piperidine
CID 15429025
1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine
CID 59751435
2-[4-[1-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]piperazin-1-yl]acetic acid
CID 135278339
4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 121427056
2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide
CID 142407750
3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 86730652
ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate
CID 153129540
4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate
CID 142407960
3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid
CID 167617250
[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite
CID 142407796

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine?
The IUPAC name of (3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine (CID 121427191) is (3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine.
What is the SMILES notation for (3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine?
The canonical SMILES for (3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine is COc1ccc(-c2sc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2)cc1.
What is the InChIKey of (3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine?
The InChIKey is JVVINGDXFUCJLM-BDYUSTAISA-N. The full InChI is InChI=1S/C36H36FNO4S/c1-25(38-19-18-27(21-37)22-38)23-40-30-12-14-31(15-13-30)42-35-33-17-16-32(41-24-26-6-4-3-5-7-26)20-34(33)43-36(35)28-8-10-29(39-2)11-9-28/h3-17,20,25,27H,18-19,21-24H2,1-2H3/t25-,27-/m0/s1.
What are the key properties of (3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine?
(3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine has a molecular weight of 597.75 g/mol, XLogP of 9.01, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(fluoromethyl)-1-[(2S)-1-[4-[[2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]propan-2-yl]pyrrolidine is sourced from PubChem (CID 121427191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).