trifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate

C25H24F4N2O2 — CID 90914898

IUPACtrifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2c1C[C@@]1(C)C(=C2)CC[C@H]2C1=CCCC2C(=O)OC(F)(F)F
InChIInChI=1S/C25H24F4N2O2/c1-14-20-13-24(2)15(12-22(20)31(30-14)17-9-7-16(26)8-10-17)6-11-18-19(4-3-5-21(18)24)23(32)33-25(27,28)29/h5,7-10,12,18-19H,3-4,6,11,13H2,1-2H3/t18-,19?,24+/m1/s1
InChIKeyLGCLBQOMARPYSQ-IIUALNLXSA-N
MW460.47 g/mol
LogP6.08
Rot. Bonds2

About trifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate

trifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate (PubChem CID 90914898) has the molecular formula C25H24F4N2O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is trifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate
PubChem CID90914898
Molecular FormulaC25H24F4N2O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Nametrifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2c1C[C@@]1(C)C(=C2)CC[C@H]2C1=CCCC2C(=O)OC(F)(F)F
InChIInChI=1S/C25H24F4N2O2/c1-14-20-13-24(2)15(12-22(20)31(30-14)17-9-7-16(26)8-10-17)6-11-18-19(4-3-5-21(18)24)23(32)33-25(27,28)29/h5,7-10,12,18-19H,3-4,6,11,13H2,1-2H3/t18-,19?,24+/m1/s1
InChIKeyLGCLBQOMARPYSQ-IIUALNLXSA-N
XLogP6.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate with MolForge

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Related Compounds

(3S,4S,4aR,11aS)-8-(4-fluorophenyl)-10,11,11a-trimethyl-3-(trifluoromethoxycarbonyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylic acid
CID 91236459
(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
(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
(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
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
1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid
CID 115058211
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
4-[1-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135652759
N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide
CID 142455990
[(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate
CID 87332350
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride
CID 119623848
1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid
CID 87530789

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate?
The IUPAC name of trifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate (CID 90914898) is trifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate.
What is the SMILES notation for trifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate?
The canonical SMILES for trifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate is Cc1nn(-c2ccc(F)cc2)c2c1C[C@@]1(C)C(=C2)CC[C@H]2C1=CCCC2C(=O)OC(F)(F)F.
What is the InChIKey of trifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate?
The InChIKey is LGCLBQOMARPYSQ-IIUALNLXSA-N. The full InChI is InChI=1S/C25H24F4N2O2/c1-14-20-13-24(2)15(12-22(20)31(30-14)17-9-7-16(26)8-10-17)6-11-18-19(4-3-5-21(18)24)23(32)33-25(27,28)29/h5,7-10,12,18-19H,3-4,6,11,13H2,1-2H3/t18-,19?,24+/m1/s1.
What are the key properties of trifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate?
trifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate has a molecular weight of 460.47 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl (4aR,11aS)-8-(4-fluorophenyl)-10,11a-dimethyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole-4-carboxylate is sourced from PubChem (CID 90914898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).