(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

C31H29F4N3O — CID 10030080

IUPAC(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
SMILESCc1cccc(NC(=O)[C@@H]2C3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)C3=CC[C@H]2C(F)(F)F)c1
InChIInChI=1S/C31H29F4N3O/c1-18-4-3-5-22(14-18)37-29(39)28-24-11-6-20-15-27-19(17-36-38(27)23-9-7-21(32)8-10-23)16-30(20,2)25(24)12-13-26(28)31(33,34)35/h3-5,7-10,12,14-15,17,24,26,28H,6,11,13,16H2,1-2H3,(H,37,39)/t24?,26-,28-,30+/m1/s1
InChIKeyORSHKJQHJKHMNG-FBJAOQLLSA-N
MW535.59 g/mol
LogP7.44
Rot. Bonds3

About (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

(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 (PubChem CID 10030080) has the molecular formula C31H29F4N3O and a molecular weight of 535.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10030080
Molecular FormulaC31H29F4N3O
Molecular Weight535.59 g/mol
Exact Mass535.22
IUPAC Name(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
SMILESCc1cccc(NC(=O)[C@@H]2C3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)C3=CC[C@H]2C(F)(F)F)c1
InChIInChI=1S/C31H29F4N3O/c1-18-4-3-5-22(14-18)37-29(39)28-24-11-6-20-15-27-19(17-36-38(27)23-9-7-21(32)8-10-23)16-30(20,2)25(24)12-13-26(28)31(33,34)35/h3-5,7-10,12,14-15,17,24,26,28H,6,11,13,16H2,1-2H3,(H,37,39)/t24?,26-,28-,30+/m1/s1
InChIKeyORSHKJQHJKHMNG-FBJAOQLLSA-N
XLogP7.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
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
ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate
CID 142958318
(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one
CID 58980267
(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)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(5-methyl-2-pyridinyl)methanone
CID 73051162
[(4aS,6R)-1-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 158455572
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
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
(4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine
CID 160688348

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(NC(=O)[C@@H]2C3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)C3=CC[C@H]2C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is ORSHKJQHJKHMNG-FBJAOQLLSA-N. The full InChI is InChI=1S/C31H29F4N3O/c1-18-4-3-5-22(14-18)37-29(39)28-24-11-6-20-15-27-19(17-36-38(27)23-9-7-21(32)8-10-23)16-30(20,2)25(24)12-13-26(28)31(33,34)35/h3-5,7-10,12,14-15,17,24,26,28H,6,11,13,16H2,1-2H3,(H,37,39)/t24?,26-,28-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.59 g/mol, XLogP of 7.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10030080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).