4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one

C28H31FN2OS — CID 22622581

IUPAC4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCCN1CCC(=C(c2ccc(F)cc2)c2cc3ccccc3s2)CC1)N1CCCC1
InChIInChI=1S/C28H31FN2OS/c29-24-11-9-21(10-12-24)28(26-20-23-6-1-2-7-25(23)33-26)22-13-18-30(19-14-22)15-5-8-27(32)31-16-3-4-17-31/h1-2,6-7,9-12,20H,3-5,8,13-19H2
InChIKeyOTIPDAQOJJEILL-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.34
Rot. Bonds6

About 4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one

4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 22622581) has the molecular formula C28H31FN2OS and a molecular weight of 462.63 g/mol. Its IUPAC name is 4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID22622581
Molecular FormulaC28H31FN2OS
Molecular Weight462.63 g/mol
Exact Mass462.21
IUPAC Name4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCCN1CCC(=C(c2ccc(F)cc2)c2cc3ccccc3s2)CC1)N1CCCC1
InChIInChI=1S/C28H31FN2OS/c29-24-11-9-21(10-12-24)28(26-20-23-6-1-2-7-25(23)33-26)22-13-18-30(19-14-22)15-5-8-27(32)31-16-3-4-17-31/h1-2,6-7,9-12,20H,3-5,8,13-19H2
InChIKeyOTIPDAQOJJEILL-UHFFFAOYSA-N
XLogP6.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one (CID 22622581) is 4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one is O=C(CCCN1CCC(=C(c2ccc(F)cc2)c2cc3ccccc3s2)CC1)N1CCCC1.
What is the InChIKey of 4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is OTIPDAQOJJEILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2OS/c29-24-11-9-21(10-12-24)28(26-20-23-6-1-2-7-25(23)33-26)22-13-18-30(19-14-22)15-5-8-27(32)31-16-3-4-17-31/h1-2,6-7,9-12,20H,3-5,8,13-19H2.
What are the key properties of 4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one?
4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 462.63 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 22622581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).