3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one

C25H22Cl2F3N3O — CID 67316176

IUPAC3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one
SMILESO=C1C(Cc2c(Cl)cc(-c3ccc(C(F)(F)F)cc3)cc2Cl)CCN1C1CCCc2[nH]ncc21
InChIInChI=1S/C25H22Cl2F3N3O/c26-20-11-16(14-4-6-17(7-5-14)25(28,29)30)12-21(27)18(20)10-15-8-9-33(24(15)34)23-3-1-2-22-19(23)13-31-32-22/h4-7,11-13,15,23H,1-3,8-10H2,(H,31,32)
InChIKeyZSDXURMWJZHUHI-UHFFFAOYSA-N
MW508.37 g/mol
LogP6.87
Rot. Bonds4

About 3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one

3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one (PubChem CID 67316176) has the molecular formula C25H22Cl2F3N3O and a molecular weight of 508.37 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one
PubChem CID67316176
Molecular FormulaC25H22Cl2F3N3O
Molecular Weight508.37 g/mol
Exact Mass507.11
IUPAC Name3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one
SMILESO=C1C(Cc2c(Cl)cc(-c3ccc(C(F)(F)F)cc3)cc2Cl)CCN1C1CCCc2[nH]ncc21
InChIInChI=1S/C25H22Cl2F3N3O/c26-20-11-16(14-4-6-17(7-5-14)25(28,29)30)12-21(27)18(20)10-15-8-9-33(24(15)34)23-3-1-2-22-19(23)13-31-32-22/h4-7,11-13,15,23H,1-3,8-10H2,(H,31,32)
InChIKeyZSDXURMWJZHUHI-UHFFFAOYSA-N
XLogP6.87
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.37
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one 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-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one?
The IUPAC name of 3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one (CID 67316176) is 3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for 3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one is O=C1C(Cc2c(Cl)cc(-c3ccc(C(F)(F)F)cc3)cc2Cl)CCN1C1CCCc2[nH]ncc21.
What is the InChIKey of 3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one?
The InChIKey is ZSDXURMWJZHUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3N3O/c26-20-11-16(14-4-6-17(7-5-14)25(28,29)30)12-21(27)18(20)10-15-8-9-33(24(15)34)23-3-1-2-22-19(23)13-31-32-22/h4-7,11-13,15,23H,1-3,8-10H2,(H,31,32).
What are the key properties of 3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one?
3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one has a molecular weight of 508.37 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 67316176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).