(4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

C22H24F4N2O2 — CID 58255179

IUPAC(4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(N2CC[C@@H](F)C2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C22H24F4N2O2/c1-15(21-7-6-20(12-27-21)30-14-22(24,25)26)10-19(29)11-16-2-4-18(5-3-16)28-9-8-17(23)13-28/h2-7,12,15,17H,8-11,13-14H2,1H3/t15-,17+/m0/s1
InChIKeyMOUFPZDUAMJOQW-DOTOQJQBSA-N
MW424.44 g/mol
LogP4.88
Rot. Bonds8

About (4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

(4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255179) has the molecular formula C22H24F4N2O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is (4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255179
Molecular FormulaC22H24F4N2O2
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC Name(4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(N2CC[C@@H](F)C2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C22H24F4N2O2/c1-15(21-7-6-20(12-27-21)30-14-22(24,25)26)10-19(29)11-16-2-4-18(5-3-16)28-9-8-17(23)13-28/h2-7,12,15,17H,8-11,13-14H2,1H3/t15-,17+/m0/s1
InChIKeyMOUFPZDUAMJOQW-DOTOQJQBSA-N
XLogP4.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255179) is (4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is C[C@@H](CC(=O)Cc1ccc(N2CC[C@@H](F)C2)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is MOUFPZDUAMJOQW-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H24F4N2O2/c1-15(21-7-6-20(12-27-21)30-14-22(24,25)26)10-19(29)11-16-2-4-18(5-3-16)28-9-8-17(23)13-28/h2-7,12,15,17H,8-11,13-14H2,1H3/t15-,17+/m0/s1.
What are the key properties of (4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 424.44 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).