1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one

C39H42F6N6O2 — CID 159415852

IUPAC1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one
SMILESCN1C(=O)CCC1c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.O=C1CCCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C20H22F3N3O.C19H20F3N3O/c21-20(22,23)19-16-5-1-2-6-17(16)26(24-19)15-10-8-14(9-11-15)13-25-12-4-3-7-18(25)27;1-24-15(10-11-17(24)26)12-6-8-13(9-7-12)25-16-5-3-2-4-14(16)18(23-25)19(20,21)22/h8-11H,1-7,12-13H2;6-9,15H,2-5,10-11H2,1H3
InChIKeyLPDNTQMWTRIJBW-UHFFFAOYSA-N
MW740.79 g/mol
LogP8.35
Rot. Bonds5

About 1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one

1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one (PubChem CID 159415852) has the molecular formula C39H42F6N6O2 and a molecular weight of 740.79 g/mol. Its IUPAC name is 1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one
PubChem CID159415852
Molecular FormulaC39H42F6N6O2
Molecular Weight740.79 g/mol
Exact Mass740.33
IUPAC Name1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one
SMILESCN1C(=O)CCC1c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.O=C1CCCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C20H22F3N3O.C19H20F3N3O/c21-20(22,23)19-16-5-1-2-6-17(16)26(24-19)15-10-8-14(9-11-15)13-25-12-4-3-7-18(25)27;1-24-15(10-11-17(24)26)12-6-8-13(9-7-12)25-16-5-3-2-4-14(16)18(23-25)19(20,21)22/h8-11H,1-7,12-13H2;6-9,15H,2-5,10-11H2,1H3
InChIKeyLPDNTQMWTRIJBW-UHFFFAOYSA-N
XLogP8.35
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.79
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one?
The IUPAC name of 1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one (CID 159415852) is 1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one?
The canonical SMILES for 1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one is CN1C(=O)CCC1c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.O=C1CCCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of 1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one?
The InChIKey is LPDNTQMWTRIJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O.C19H20F3N3O/c21-20(22,23)19-16-5-1-2-6-17(16)26(24-19)15-10-8-14(9-11-15)13-25-12-4-3-7-18(25)27;1-24-15(10-11-17(24)26)12-6-8-13(9-7-12)25-16-5-3-2-4-14(16)18(23-25)19(20,21)22/h8-11H,1-7,12-13H2;6-9,15H,2-5,10-11H2,1H3.
What are the key properties of 1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one?
1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one has a molecular weight of 740.79 g/mol, XLogP of 8.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-2-one;1-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 159415852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).