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

C22H21F3N2O2 — CID 58255209

IUPAC(4S)-1-[4-(2H-pyrrol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(C2=CC=NC2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C22H21F3N2O2/c1-15(21-7-6-20(13-27-21)29-14-22(23,24)25)10-19(28)11-16-2-4-17(5-3-16)18-8-9-26-12-18/h2-9,13,15H,10-12,14H2,1H3/t15-/m0/s1
InChIKeyIDRRLFMRMIFRSA-HNNXBMFYSA-N
MW402.42 g/mol
LogP4.80
Rot. Bonds8

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

(4S)-1-[4-(2H-pyrrol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255209) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is (4S)-1-[4-(2H-pyrrol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1-[4-(2H-pyrrol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255209
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name(4S)-1-[4-(2H-pyrrol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(C2=CC=NC2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C22H21F3N2O2/c1-15(21-7-6-20(13-27-21)29-14-22(23,24)25)10-19(28)11-16-2-4-17(5-3-16)18-8-9-26-12-18/h2-9,13,15H,10-12,14H2,1H3/t15-/m0/s1
InChIKeyIDRRLFMRMIFRSA-HNNXBMFYSA-N
XLogP4.80
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-(2H-pyrrol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1-[4-(2H-pyrrol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255209) is (4S)-1-[4-(2H-pyrrol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4S)-1-[4-(2H-pyrrol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1-[4-(2H-pyrrol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is C[C@@H](CC(=O)Cc1ccc(C2=CC=NC2)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (4S)-1-[4-(2H-pyrrol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is IDRRLFMRMIFRSA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-15(21-7-6-20(13-27-21)29-14-22(23,24)25)10-19(28)11-16-2-4-17(5-3-16)18-8-9-26-12-18/h2-9,13,15H,10-12,14H2,1H3/t15-/m0/s1.
What are the key properties of (4S)-1-[4-(2H-pyrrol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1-[4-(2H-pyrrol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 402.42 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-(2H-pyrrol-3-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).