[3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone

C23H24F5N3O — CID 70997614

IUPAC[3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESO=C(N1CC(C2=NC(C3CC3)=CC2)CC(c2ccc(C(F)(F)F)cc2)C1)N1CC(F)(F)C1
InChIInChI=1S/C23H24F5N3O/c24-22(25)12-31(13-22)21(32)30-10-16(14-3-5-18(6-4-14)23(26,27)28)9-17(11-30)20-8-7-19(29-20)15-1-2-15/h3-7,15-17H,1-2,8-13H2
InChIKeyYXMMPZUFGUYOFH-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.32
Rot. Bonds3

About [3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone

[3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 70997614) has the molecular formula C23H24F5N3O and a molecular weight of 453.46 g/mol. Its IUPAC name is [3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID70997614
Molecular FormulaC23H24F5N3O
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name[3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESO=C(N1CC(C2=NC(C3CC3)=CC2)CC(c2ccc(C(F)(F)F)cc2)C1)N1CC(F)(F)C1
InChIInChI=1S/C23H24F5N3O/c24-22(25)12-31(13-22)21(32)30-10-16(14-3-5-18(6-4-14)23(26,27)28)9-17(11-30)20-8-7-19(29-20)15-1-2-15/h3-7,15-17H,1-2,8-13H2
InChIKeyYXMMPZUFGUYOFH-UHFFFAOYSA-N
XLogP5.32
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 70997614) is [3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone is O=C(N1CC(C2=NC(C3CC3)=CC2)CC(c2ccc(C(F)(F)F)cc2)C1)N1CC(F)(F)C1.
What is the InChIKey of [3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is YXMMPZUFGUYOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N3O/c24-22(25)12-31(13-22)21(32)30-10-16(14-3-5-18(6-4-14)23(26,27)28)9-17(11-30)20-8-7-19(29-20)15-1-2-15/h3-7,15-17H,1-2,8-13H2.
What are the key properties of [3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 453.46 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclopropyl-3H-pyrrol-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 70997614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).