[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone

C20H24F4N2O2 — CID 126366572

IUPAC[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone
SMILESCCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(F)cc3)[C@](O)(C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C20H24F4N2O2/c1-4-18(2,3)13-7-10-16-15(11-13)19(28,20(22,23)24)26(25-16)17(27)12-5-8-14(21)9-6-12/h5-6,8-9,13,15,28H,4,7,10-11H2,1-3H3/t13-,15-,19-/m1/s1
InChIKeyQNYPJNOBWUNBNA-ZXYWRSMDSA-N
MW400.42 g/mol
LogP4.74
Rot. Bonds3

About [(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone

[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone (PubChem CID 126366572) has the molecular formula C20H24F4N2O2 and a molecular weight of 400.42 g/mol. Its IUPAC name is [(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone
PubChem CID126366572
Molecular FormulaC20H24F4N2O2
Molecular Weight400.42 g/mol
Exact Mass400.18
IUPAC Name[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone
SMILESCCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(F)cc3)[C@](O)(C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C20H24F4N2O2/c1-4-18(2,3)13-7-10-16-15(11-13)19(28,20(22,23)24)26(25-16)17(27)12-5-8-14(21)9-6-12/h5-6,8-9,13,15,28H,4,7,10-11H2,1-3H3/t13-,15-,19-/m1/s1
InChIKeyQNYPJNOBWUNBNA-ZXYWRSMDSA-N
XLogP4.74
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone (CID 126366572) is [(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone is CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(F)cc3)[C@](O)(C(F)(F)F)[C@@H]2C1.
What is the InChIKey of [(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is QNYPJNOBWUNBNA-ZXYWRSMDSA-N. The full InChI is InChI=1S/C20H24F4N2O2/c1-4-18(2,3)13-7-10-16-15(11-13)19(28,20(22,23)24)26(25-16)17(27)12-5-8-14(21)9-6-12/h5-6,8-9,13,15,28H,4,7,10-11H2,1-3H3/t13-,15-,19-/m1/s1.
What are the key properties of [(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone?
[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 400.42 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 126366572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).