(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

C21H25Cl2F3N2O3 — CID 126091847

IUPAC(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
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2CC[C@H](C(C)(C)C)C[C@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C21H25Cl2F3N2O3/c1-11(31-17-8-6-13(22)10-15(17)23)18(29)28-20(30,21(24,25)26)14-9-12(19(2,3)4)5-7-16(14)27-28/h6,8,10-12,14,30H,5,7,9H2,1-4H3/t11-,12-,14+,20+/m0/s1
InChIKeyDAMYSSOBDOJQCP-VXHCHZMVSA-N
MW481.34 g/mol
LogP5.67
Rot. Bonds3

About (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

(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 (PubChem CID 126091847) has the molecular formula C21H25Cl2F3N2O3 and a molecular weight of 481.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126091847
Molecular FormulaC21H25Cl2F3N2O3
Molecular Weight481.34 g/mol
Exact Mass480.12
IUPAC Name(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
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2CC[C@H](C(C)(C)C)C[C@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C21H25Cl2F3N2O3/c1-11(31-17-8-6-13(22)10-15(17)23)18(29)28-20(30,21(24,25)26)14-9-12(19(2,3)4)5-7-16(14)27-28/h6,8,10-12,14,30H,5,7,9H2,1-4H3/t11-,12-,14+,20+/m0/s1
InChIKeyDAMYSSOBDOJQCP-VXHCHZMVSA-N
XLogP5.67
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.34
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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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
(2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 39347181
1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2-methoxyphenoxy)propan-1-one
CID 50754290
[(3R,3aR,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-3-ylmethanone
CID 126107562
2-(2,4-dichlorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66262423
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 120659100
2-(2,4-dichlorophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 4252748
2-(2,4-dichlorophenoxy)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]propan-1-one
CID 47018486
(2R)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898786
(2S)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898785
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1N=C2CC[C@H](C(C)(C)C)C[C@H]2[C@@]1(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is DAMYSSOBDOJQCP-VXHCHZMVSA-N. The full InChI is InChI=1S/C21H25Cl2F3N2O3/c1-11(31-17-8-6-13(22)10-15(17)23)18(29)28-20(30,21(24,25)26)14-9-12(19(2,3)4)5-7-16(14)27-28/h6,8,10-12,14,30H,5,7,9H2,1-4H3/t11-,12-,14+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.34 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126091847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).