(2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone

C27H27F3N2O2 — CID 18364861

IUPAC(2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1F)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccoc2)C1
InChIInChI=1S/C27H27F3N2O2/c28-22-6-4-18(5-7-22)19-8-11-31(12-9-19)14-21-15-32(16-24(21)20-10-13-34-17-20)27(33)23-2-1-3-25(29)26(23)30/h1-7,10,13,17,19,21,24H,8-9,11-12,14-16H2
InChIKeyLJUOLWYDENVXQG-UHFFFAOYSA-N
MW468.52 g/mol
LogP5.43
Rot. Bonds5

About (2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone

(2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 18364861) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is (2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone
PubChem CID18364861
Molecular FormulaC27H27F3N2O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name(2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1F)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccoc2)C1
InChIInChI=1S/C27H27F3N2O2/c28-22-6-4-18(5-7-22)19-8-11-31(12-9-19)14-21-15-32(16-24(21)20-10-13-34-17-20)27(33)23-2-1-3-25(29)26(23)30/h1-7,10,13,17,19,21,24H,8-9,11-12,14-16H2
InChIKeyLJUOLWYDENVXQG-UHFFFAOYSA-N
XLogP5.43
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone (CID 18364861) is (2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone is O=C(c1cccc(F)c1F)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccoc2)C1.
What is the InChIKey of (2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is LJUOLWYDENVXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O2/c28-22-6-4-18(5-7-22)19-8-11-31(12-9-19)14-21-15-32(16-24(21)20-10-13-34-17-20)27(33)23-2-1-3-25(29)26(23)30/h1-7,10,13,17,19,21,24H,8-9,11-12,14-16H2.
What are the key properties of (2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone?
(2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 468.52 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-(furan-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 18364861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).