2-(2-fluoroanilino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone

C24H21F4N3O — CID 71580469

IUPAC2-(2-fluoroanilino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCCC1c1cccnc1
InChIInChI=1S/C24H21F4N3O/c25-19-6-1-2-7-20(19)30-22(16-9-11-18(12-10-16)24(26,27)28)23(32)31-14-4-8-21(31)17-5-3-13-29-15-17/h1-3,5-7,9-13,15,21-22,30H,4,8,14H2
InChIKeyAVVFFRHSJVMZKQ-UHFFFAOYSA-N
MW443.44 g/mol
LogP5.76
Rot. Bonds5

About 2-(2-fluoroanilino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone

2-(2-fluoroanilino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 71580469) has the molecular formula C24H21F4N3O and a molecular weight of 443.44 g/mol. Its IUPAC name is 2-(2-fluoroanilino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(2-fluoroanilino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID71580469
Molecular FormulaC24H21F4N3O
Molecular Weight443.44 g/mol
Exact Mass443.16
IUPAC Name2-(2-fluoroanilino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCCC1c1cccnc1
InChIInChI=1S/C24H21F4N3O/c25-19-6-1-2-7-20(19)30-22(16-9-11-18(12-10-16)24(26,27)28)23(32)31-14-4-8-21(31)17-5-3-13-29-15-17/h1-3,5-7,9-13,15,21-22,30H,4,8,14H2
InChIKeyAVVFFRHSJVMZKQ-UHFFFAOYSA-N
XLogP5.76
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.44
LogP ≤ 55.76
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-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(2-fluoroanilino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (CID 71580469) is 2-(2-fluoroanilino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(2-fluoroanilino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(2-fluoroanilino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCCC1c1cccnc1.
What is the InChIKey of 2-(2-fluoroanilino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AVVFFRHSJVMZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O/c25-19-6-1-2-7-20(19)30-22(16-9-11-18(12-10-16)24(26,27)28)23(32)31-14-4-8-21(31)17-5-3-13-29-15-17/h1-3,5-7,9-13,15,21-22,30H,4,8,14H2.
What are the key properties of 2-(2-fluoroanilino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
2-(2-fluoroanilino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 443.44 g/mol, XLogP of 5.76, 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-(2-pyridin-3-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 71580469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).