(3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone

C22H24F5N5O — CID 68811410

IUPAC(3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)CN1)N1CC(F)(F)C1
InChIInChI=1S/C22H24F5N5O/c23-21(24)12-32(13-21)20(33)17-9-14(11-28-17)30-5-7-31(8-6-30)18-10-19(22(25,26)27)29-16-4-2-1-3-15(16)18/h1-4,10,14,17,28H,5-9,11-13H2/t14-,17-/m0/s1
InChIKeyOMTPYICOJUIFBQ-YOEHRIQHSA-N
MW469.46 g/mol
LogP2.58
Rot. Bonds3

About (3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone

(3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone (PubChem CID 68811410) has the molecular formula C22H24F5N5O and a molecular weight of 469.46 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone
PubChem CID68811410
Molecular FormulaC22H24F5N5O
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Name(3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)CN1)N1CC(F)(F)C1
InChIInChI=1S/C22H24F5N5O/c23-21(24)12-32(13-21)20(33)17-9-14(11-28-17)30-5-7-31(8-6-30)18-10-19(22(25,26)27)29-16-4-2-1-3-15(16)18/h1-4,10,14,17,28H,5-9,11-13H2/t14-,17-/m0/s1
InChIKeyOMTPYICOJUIFBQ-YOEHRIQHSA-N
XLogP2.58
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone (CID 68811410) is (3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)CN1)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone?
The InChIKey is OMTPYICOJUIFBQ-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H24F5N5O/c23-21(24)12-32(13-21)20(33)17-9-14(11-28-17)30-5-7-31(8-6-30)18-10-19(22(25,26)27)29-16-4-2-1-3-15(16)18/h1-4,10,14,17,28H,5-9,11-13H2/t14-,17-/m0/s1.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone has a molecular weight of 469.46 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 68811410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).