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

C18H23F3N2O3 — CID 126107624

IUPAC[(3S,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@]2(O)C(F)(F)F)o1
InChIInChI=1S/C18H23F3N2O3/c1-10-5-8-14(26-10)15(24)23-17(25,18(19,20)21)12-9-11(16(2,3)4)6-7-13(12)22-23/h5,8,11-12,25H,6-7,9H2,1-4H3/t11-,12-,17-/m0/s1
InChIKeyXRSFKXZHHGJOAY-PRXAMGSTSA-N
MW372.39 g/mol
LogP4.11
Rot. Bonds1

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

[(3S,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 126107624) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is [(3S,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[(3S,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone
PubChem CID126107624
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name[(3S,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@]2(O)C(F)(F)F)o1
InChIInChI=1S/C18H23F3N2O3/c1-10-5-8-14(26-10)15(24)23-17(25,18(19,20)21)12-9-11(16(2,3)4)6-7-13(12)22-23/h5,8,11-12,25H,6-7,9H2,1-4H3/t11-,12-,17-/m0/s1
InChIKeyXRSFKXZHHGJOAY-PRXAMGSTSA-N
XLogP4.11
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [(3S,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone (CID 126107624) is [(3S,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [(3S,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [(3S,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@@H]3[C@]2(O)C(F)(F)F)o1.
What is the InChIKey of [(3S,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is XRSFKXZHHGJOAY-PRXAMGSTSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-10-5-8-14(26-10)15(24)23-17(25,18(19,20)21)12-9-11(16(2,3)4)6-7-13(12)22-23/h5,8,11-12,25H,6-7,9H2,1-4H3/t11-,12-,17-/m0/s1.
What are the key properties of [(3S,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone?
[(3S,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 372.39 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 126107624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).