(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

C27H26F4N2O4 — CID 91236459

IUPAC(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
SMILESCc1nn(-c2ccc(F)cc2)c2c1C(C)[C@@]1(C)C(=C2)CC[C@H]2C1=CC[C@H](C(=O)OC(F)(F)F)[C@H]2C(=O)O
InChIInChI=1S/C27H26F4N2O4/c1-13-22-14(2)32-33(17-7-5-16(28)6-8-17)21(22)12-15-4-9-18-20(26(13,15)3)11-10-19(23(18)24(34)35)25(36)37-27(29,30)31/h5-8,11-13,18-19,23H,4,9-10H2,1-3H3,(H,34,35)/t13?,18-,19-,23-,26-/m0/s1
InChIKeyRNDWACXVLSOZHO-MLFNXFRLSA-N
MW518.51 g/mol
LogP5.95
Rot. Bonds3

About (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

(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 (PubChem CID 91236459) has the molecular formula C27H26F4N2O4 and a molecular weight of 518.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91236459
Molecular FormulaC27H26F4N2O4
Molecular Weight518.51 g/mol
Exact Mass518.18
IUPAC Name(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
SMILESCc1nn(-c2ccc(F)cc2)c2c1C(C)[C@@]1(C)C(=C2)CC[C@H]2C1=CC[C@H](C(=O)OC(F)(F)F)[C@H]2C(=O)O
InChIInChI=1S/C27H26F4N2O4/c1-13-22-14(2)32-33(17-7-5-16(28)6-8-17)21(22)12-15-4-9-18-20(26(13,15)3)11-10-19(23(18)24(34)35)25(36)37-27(29,30)31/h5-8,11-13,18-19,23H,4,9-10H2,1-3H3,(H,34,35)/t13?,18-,19-,23-,26-/m0/s1
InChIKeyRNDWACXVLSOZHO-MLFNXFRLSA-N
XLogP5.95
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
dimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate
CID 142877083
1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid
CID 115058211
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
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
1-(4-fluorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid
CID 117124258
1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carboxylic acid
CID 119166161
(4R)-4-(2,6-dimethoxybenzoyl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884744
5-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134800801

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(-c2ccc(F)cc2)c2c1C(C)[C@@]1(C)C(=C2)CC[C@H]2C1=CC[C@H](C(=O)OC(F)(F)F)[C@H]2C(=O)O.
What is the InChIKey of (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?
The InChIKey is RNDWACXVLSOZHO-MLFNXFRLSA-N. The full InChI is InChI=1S/C27H26F4N2O4/c1-13-22-14(2)32-33(17-7-5-16(28)6-8-17)21(22)12-15-4-9-18-20(26(13,15)3)11-10-19(23(18)24(34)35)25(36)37-27(29,30)31/h5-8,11-13,18-19,23H,4,9-10H2,1-3H3,(H,34,35)/t13?,18-,19-,23-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.51 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91236459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).