N-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone

C39H44F6N6O2 — CID 158588568

IUPACN-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N(C)C(C)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.CC(=O)N1CCCC1c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C20H22F3N3O.C19H22F3N3O/c1-13(27)25-12-4-7-17(25)14-8-10-15(11-9-14)26-18-6-3-2-5-16(18)19(24-26)20(21,22)23;1-12(24(3)13(2)26)14-8-10-15(11-9-14)25-17-7-5-4-6-16(17)18(23-25)19(20,21)22/h8-11,17H,2-7,12H2,1H3;8-12H,4-7H2,1-3H3
InChIKeyHUDLMSSOTDQWPL-UHFFFAOYSA-N
MW742.81 g/mol
LogP8.76
Rot. Bonds5

About N-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone

N-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 158588568) has the molecular formula C39H44F6N6O2 and a molecular weight of 742.81 g/mol. Its IUPAC name is N-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound NameN-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone
PubChem CID158588568
Molecular FormulaC39H44F6N6O2
Molecular Weight742.81 g/mol
Exact Mass742.34
IUPAC NameN-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N(C)C(C)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.CC(=O)N1CCCC1c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C20H22F3N3O.C19H22F3N3O/c1-13(27)25-12-4-7-17(25)14-8-10-15(11-9-14)26-18-6-3-2-5-16(18)19(24-26)20(21,22)23;1-12(24(3)13(2)26)14-8-10-15(11-9-14)25-17-7-5-4-6-16(17)18(23-25)19(20,21)22/h8-11,17H,2-7,12H2,1H3;8-12H,4-7H2,1-3H3
InChIKeyHUDLMSSOTDQWPL-UHFFFAOYSA-N
XLogP8.76
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.81
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of N-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone (CID 158588568) is N-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for N-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for N-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone is CC(=O)N(C)C(C)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.CC(=O)N1CCCC1c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is HUDLMSSOTDQWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O.C19H22F3N3O/c1-13(27)25-12-4-7-17(25)14-8-10-15(11-9-14)26-18-6-3-2-5-16(18)19(24-26)20(21,22)23;1-12(24(3)13(2)26)14-8-10-15(11-9-14)25-17-7-5-4-6-16(17)18(23-25)19(20,21)22/h8-11,17H,2-7,12H2,1H3;8-12H,4-7H2,1-3H3.
What are the key properties of N-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone?
N-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 742.81 g/mol, XLogP of 8.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethyl]acetamide;1-[2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 158588568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).