3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone

C21H22F3N3O2 — CID 67362626

IUPAC3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone
SMILESCn1ncc(C(=O)N2CCCC3CCCC=C32)c1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O2/c1-26-19(15-7-4-9-16(12-15)29-21(22,23)24)17(13-25-26)20(28)27-11-5-8-14-6-2-3-10-18(14)27/h4,7,9-10,12-14H,2-3,5-6,8,11H2,1H3
InChIKeyDUDNYTCMTOYHOC-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.91
Rot. Bonds3

About 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone (PubChem CID 67362626) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone
PubChem CID67362626
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone
SMILESCn1ncc(C(=O)N2CCCC3CCCC=C32)c1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O2/c1-26-19(15-7-4-9-16(12-15)29-21(22,23)24)17(13-25-26)20(28)27-11-5-8-14-6-2-3-10-18(14)27/h4,7,9-10,12-14H,2-3,5-6,8,11H2,1H3
InChIKeyDUDNYTCMTOYHOC-UHFFFAOYSA-N
XLogP4.91
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-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 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone (CID 67362626) is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone is Cn1ncc(C(=O)N2CCCC3CCCC=C32)c1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone?
The InChIKey is DUDNYTCMTOYHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-26-19(15-7-4-9-16(12-15)29-21(22,23)24)17(13-25-26)20(28)27-11-5-8-14-6-2-3-10-18(14)27/h4,7,9-10,12-14H,2-3,5-6,8,11H2,1H3.
What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone?
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone has a molecular weight of 405.42 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 67362626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).