[(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone

C19H22ClF3N2O2 — CID 126106543

IUPAC[(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone
SMILESCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccccc3Cl)[C@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C19H22ClF3N2O2/c1-17(2,3)11-8-9-15-13(10-11)18(27,19(21,22)23)25(24-15)16(26)12-6-4-5-7-14(12)20/h4-7,11,13,27H,8-10H2,1-3H3/t11-,13+,18-/m1/s1
InChIKeyULEYWXZFJATTEP-SUFBMKPHSA-N
MW402.84 g/mol
LogP4.87
Rot. Bonds1

About [(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone

[(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone (PubChem CID 126106543) has the molecular formula C19H22ClF3N2O2 and a molecular weight of 402.84 g/mol. Its IUPAC name is [(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone
PubChem CID126106543
Molecular FormulaC19H22ClF3N2O2
Molecular Weight402.84 g/mol
Exact Mass402.13
IUPAC Name[(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone
SMILESCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccccc3Cl)[C@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C19H22ClF3N2O2/c1-17(2,3)11-8-9-15-13(10-11)18(27,19(21,22)23)25(24-15)16(26)12-6-4-5-7-14(12)20/h4-7,11,13,27H,8-10H2,1-3H3/t11-,13+,18-/m1/s1
InChIKeyULEYWXZFJATTEP-SUFBMKPHSA-N
XLogP4.87
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone (CID 126106543) is [(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone is CC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccccc3Cl)[C@](O)(C(F)(F)F)[C@H]2C1.
What is the InChIKey of [(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone?
The InChIKey is ULEYWXZFJATTEP-SUFBMKPHSA-N. The full InChI is InChI=1S/C19H22ClF3N2O2/c1-17(2,3)11-8-9-15-13(10-11)18(27,19(21,22)23)25(24-15)16(26)12-6-4-5-7-14(12)20/h4-7,11,13,27H,8-10H2,1-3H3/t11-,13+,18-/m1/s1.
What are the key properties of [(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone?
[(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone has a molecular weight of 402.84 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 126106543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).