2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone

C23H27F2N3O — CID 67608231

IUPAC2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone
SMILESO=C(C(Nc1ccccc1F)N1CCCCC1)N1CCC[C@H]1c1ccccc1F
InChIInChI=1S/C23H27F2N3O/c24-18-10-3-2-9-17(18)21-13-8-16-28(21)23(29)22(27-14-6-1-7-15-27)26-20-12-5-4-11-19(20)25/h2-5,9-12,21-22,26H,1,6-8,13-16H2/t21-,22?/m0/s1
InChIKeyOBPXWSWFQJUKHK-HMTLIYDFSA-N
MW399.49 g/mol
LogP4.55
Rot. Bonds5

About 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone

2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone (PubChem CID 67608231) has the molecular formula C23H27F2N3O and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone
PubChem CID67608231
Molecular FormulaC23H27F2N3O
Molecular Weight399.49 g/mol
Exact Mass399.21
IUPAC Name2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone
SMILESO=C(C(Nc1ccccc1F)N1CCCCC1)N1CCC[C@H]1c1ccccc1F
InChIInChI=1S/C23H27F2N3O/c24-18-10-3-2-9-17(18)21-13-8-16-28(21)23(29)22(27-14-6-1-7-15-27)26-20-12-5-4-11-19(20)25/h2-5,9-12,21-22,26H,1,6-8,13-16H2/t21-,22?/m0/s1
InChIKeyOBPXWSWFQJUKHK-HMTLIYDFSA-N
XLogP4.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone (CID 67608231) is 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone is O=C(C(Nc1ccccc1F)N1CCCCC1)N1CCC[C@H]1c1ccccc1F.
What is the InChIKey of 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone?
The InChIKey is OBPXWSWFQJUKHK-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H27F2N3O/c24-18-10-3-2-9-17(18)21-13-8-16-28(21)23(29)22(27-14-6-1-7-15-27)26-20-12-5-4-11-19(20)25/h2-5,9-12,21-22,26H,1,6-8,13-16H2/t21-,22?/m0/s1.
What are the key properties of 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone?
2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone has a molecular weight of 399.49 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 67608231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).