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

C21H27F3N2O3 — CID 126347229

IUPAC[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone
SMILESCCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(OC)cc3)[C@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C21H27F3N2O3/c1-5-19(2,3)14-8-11-17-16(12-14)20(28,21(22,23)24)26(25-17)18(27)13-6-9-15(29-4)10-7-13/h6-7,9-10,14,16,28H,5,8,11-12H2,1-4H3/t14-,16+,20-/m1/s1
InChIKeyCZPGZAIVUHTCOX-PTSWNOGYSA-N
MW412.45 g/mol
LogP4.61
Rot. Bonds4

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

[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 126347229) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone
PubChem CID126347229
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone
SMILESCCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(OC)cc3)[C@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C21H27F3N2O3/c1-5-19(2,3)14-8-11-17-16(12-14)20(28,21(22,23)24)26(25-17)18(27)13-6-9-15(29-4)10-7-13/h6-7,9-10,14,16,28H,5,8,11-12H2,1-4H3/t14-,16+,20-/m1/s1
InChIKeyCZPGZAIVUHTCOX-PTSWNOGYSA-N
XLogP4.61
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone (CID 126347229) is [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone is CCC(C)(C)[C@@H]1CCC2=NN(C(=O)c3ccc(OC)cc3)[C@](O)(C(F)(F)F)[C@H]2C1.
What is the InChIKey of [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is CZPGZAIVUHTCOX-PTSWNOGYSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-5-19(2,3)14-8-11-17-16(12-14)20(28,21(22,23)24)26(25-17)18(27)13-6-9-15(29-4)10-7-13/h6-7,9-10,14,16,28H,5,8,11-12H2,1-4H3/t14-,16+,20-/m1/s1.
What are the key properties of [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone?
[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 412.45 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 126347229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).