1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone

C22H29F3N2O4 — CID 126100003

IUPAC1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@]2(O)C(F)(F)F)cc1OC
InChIInChI=1S/C22H29F3N2O4/c1-20(2,3)14-7-8-16-15(12-14)21(29,22(23,24)25)27(26-16)19(28)11-13-6-9-17(30-4)18(10-13)31-5/h6,9-10,14-15,29H,7-8,11-12H2,1-5H3/t14-,15+,21-/m0/s1
InChIKeyBKZUMVBVUZCBCS-ZSDSOXJFSA-N
MW442.48 g/mol
LogP4.16
Rot. Bonds4

About 1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone

1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 126100003) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID126100003
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@]2(O)C(F)(F)F)cc1OC
InChIInChI=1S/C22H29F3N2O4/c1-20(2,3)14-7-8-16-15(12-14)21(29,22(23,24)25)27(26-16)19(28)11-13-6-9-17(30-4)18(10-13)31-5/h6,9-10,14-15,29H,7-8,11-12H2,1-5H3/t14-,15+,21-/m0/s1
InChIKeyBKZUMVBVUZCBCS-ZSDSOXJFSA-N
XLogP4.16
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 126100000
1-[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone
CID 126352630
[(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
(2S)-1-[(3R,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 126091847
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 1079197
[(3S,3aR,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone
CID 126106541
[(3R,3aR,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-3-ylmethanone
CID 126107562
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone
CID 1208447
ethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
CID 126348653
[(3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-tert-butylphenyl)methanone
CID 126358179
[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methylphenyl)methanone
CID 126356745
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 126100003) is 1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2N=C3CC[C@H](C(C)(C)C)C[C@H]3[C@]2(O)C(F)(F)F)cc1OC.
What is the InChIKey of 1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is BKZUMVBVUZCBCS-ZSDSOXJFSA-N. The full InChI is InChI=1S/C22H29F3N2O4/c1-20(2,3)14-7-8-16-15(12-14)21(29,22(23,24)25)27(26-16)19(28)11-13-6-9-17(30-4)18(10-13)31-5/h6,9-10,14-15,29H,7-8,11-12H2,1-5H3/t14-,15+,21-/m0/s1.
What are the key properties of 1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 442.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 126100003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).