(3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole

C24H24F4N2 — CID 90966506

IUPAC(3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole
SMILESC[C@H]1[C@H](C(F)(F)F)CC=C2[C@@H]1CCC1=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]12C
InChIInChI=1S/C24H24F4N2/c1-14-19-8-3-16-11-22-15(13-29-30(22)18-6-4-17(25)5-7-18)12-23(16,2)21(19)10-9-20(14)24(26,27)28/h4-7,10-11,13-14,19-20H,3,8-9,12H2,1-2H3/t14-,19-,20-,23+/m1/s1
InChIKeyHYFLDCNVBFFFQA-QHGLLYDTSA-N
MW416.46 g/mol
LogP6.51
Rot. Bonds1

About (3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole

(3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole (PubChem CID 90966506) has the molecular formula C24H24F4N2 and a molecular weight of 416.46 g/mol. Its IUPAC name is (3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole.

Molecular Properties

Compound Name(3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole
PubChem CID90966506
Molecular FormulaC24H24F4N2
Molecular Weight416.46 g/mol
Exact Mass416.19
IUPAC Name(3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole
SMILESC[C@H]1[C@H](C(F)(F)F)CC=C2[C@@H]1CCC1=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]12C
InChIInChI=1S/C24H24F4N2/c1-14-19-8-3-16-11-22-15(13-29-30(22)18-6-4-17(25)5-7-18)12-23(16,2)21(19)10-9-20(14)24(26,27)28/h4-7,10-11,13-14,19-20H,3,8-9,12H2,1-2H3/t14-,19-,20-,23+/m1/s1
InChIKeyHYFLDCNVBFFFQA-QHGLLYDTSA-N
XLogP6.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole with MolForge

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Related Compounds

(3R,4R,11aS)-8-(4-fluorophenyl)-11a-methyl-N-(3-methylphenyl)-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxamide
CID 10030080
N-[(3R,4R,4aS,11aS)-11a-methyl-8-(4-methylphenyl)-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-2-methylpropanamide
CID 142877041
1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one
CID 20525191
(11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione
CID 10004534
(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one
CID 58980267
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 89326790
(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 58713710
ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate
CID 142958318
(4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline
CID 143108757
1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane
CID 142455998

Frequently Asked Questions

What is the IUPAC name of (3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole?
The IUPAC name of (3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole (CID 90966506) is (3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole.
What is the SMILES notation for (3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole?
The canonical SMILES for (3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole is C[C@H]1[C@H](C(F)(F)F)CC=C2[C@@H]1CCC1=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]12C.
What is the InChIKey of (3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole?
The InChIKey is HYFLDCNVBFFFQA-QHGLLYDTSA-N. The full InChI is InChI=1S/C24H24F4N2/c1-14-19-8-3-16-11-22-15(13-29-30(22)18-6-4-17(25)5-7-18)12-23(16,2)21(19)10-9-20(14)24(26,27)28/h4-7,10-11,13-14,19-20H,3,8-9,12H2,1-2H3/t14-,19-,20-,23+/m1/s1.
What are the key properties of (3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole?
(3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole has a molecular weight of 416.46 g/mol, XLogP of 6.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole is sourced from PubChem (CID 90966506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).