1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine

C33H28F7NOS — CID 134374422

IUPAC1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine
SMILESFc1ccc(SC2(c3ccc(C(OCc4ccccc4)(C(F)(F)F)C(F)(F)F)cc3)CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C33H28F7NOS/c34-28-15-17-29(18-16-28)43-30(19-20-41(23-30)21-24-7-3-1-4-8-24)26-11-13-27(14-12-26)31(32(35,36)37,33(38,39)40)42-22-25-9-5-2-6-10-25/h1-18H,19-23H2
InChIKeyZNPCZXJLIYLKKU-UHFFFAOYSA-N
MW619.65 g/mol
LogP9.26
Rot. Bonds9

About 1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine

1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine (PubChem CID 134374422) has the molecular formula C33H28F7NOS and a molecular weight of 619.65 g/mol. Its IUPAC name is 1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine
PubChem CID134374422
Molecular FormulaC33H28F7NOS
Molecular Weight619.65 g/mol
Exact Mass619.18
IUPAC Name1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine
SMILESFc1ccc(SC2(c3ccc(C(OCc4ccccc4)(C(F)(F)F)C(F)(F)F)cc3)CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C33H28F7NOS/c34-28-15-17-29(18-16-28)43-30(19-20-41(23-30)21-24-7-3-1-4-8-24)26-11-13-27(14-12-26)31(32(35,36)37,33(38,39)40)42-22-25-9-5-2-6-10-25/h1-18H,19-23H2
InChIKeyZNPCZXJLIYLKKU-UHFFFAOYSA-N
XLogP9.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.65
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine?
The IUPAC name of 1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine (CID 134374422) is 1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine.
What is the SMILES notation for 1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine?
The canonical SMILES for 1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine is Fc1ccc(SC2(c3ccc(C(OCc4ccccc4)(C(F)(F)F)C(F)(F)F)cc3)CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine?
The InChIKey is ZNPCZXJLIYLKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F7NOS/c34-28-15-17-29(18-16-28)43-30(19-20-41(23-30)21-24-7-3-1-4-8-24)26-11-13-27(14-12-26)31(32(35,36)37,33(38,39)40)42-22-25-9-5-2-6-10-25/h1-18H,19-23H2.
What are the key properties of 1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine?
1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine has a molecular weight of 619.65 g/mol, XLogP of 9.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-fluorophenyl)sulfanyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 134374422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).