4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol

C35H39Cl2F6N3O5 — CID 87890432

IUPAC4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol
SMILESCOc1ccc(C(C)(C)CC(O)(C=O)C(F)(F)F)c(Cl)c1.COc1ccc(C(C)(C)CC(O)(CNc2cccc3[nH]ncc23)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H23ClF3N3O2.C14H16ClF3O3/c1-19(2,15-8-7-13(30-3)9-16(15)22)11-20(29,21(23,24)25)12-26-17-5-4-6-18-14(17)10-27-28-18;1-12(2,7-13(20,8-19)14(16,17)18)10-5-4-9(21-3)6-11(10)15/h4-10,26,29H,11-12H2,1-3H3,(H,27,28);4-6,8,20H,7H2,1-3H3
InChIKeyVNLJIIYZNYAIBY-UHFFFAOYSA-N
MW766.61 g/mol
LogP8.81
Rot. Bonds12

About 4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol

4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol (PubChem CID 87890432) has the molecular formula C35H39Cl2F6N3O5 and a molecular weight of 766.61 g/mol. Its IUPAC name is 4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol.

Molecular Properties

Compound Name4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol
PubChem CID87890432
Molecular FormulaC35H39Cl2F6N3O5
Molecular Weight766.61 g/mol
Exact Mass765.22
IUPAC Name4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol
SMILESCOc1ccc(C(C)(C)CC(O)(C=O)C(F)(F)F)c(Cl)c1.COc1ccc(C(C)(C)CC(O)(CNc2cccc3[nH]ncc23)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H23ClF3N3O2.C14H16ClF3O3/c1-19(2,15-8-7-13(30-3)9-16(15)22)11-20(29,21(23,24)25)12-26-17-5-4-6-18-14(17)10-27-28-18;1-12(2,7-13(20,8-19)14(16,17)18)10-5-4-9(21-3)6-11(10)15/h4-10,26,29H,11-12H2,1-3H3,(H,27,28);4-6,8,20H,7H2,1-3H3
InChIKeyVNLJIIYZNYAIBY-UHFFFAOYSA-N
XLogP8.81
TPSA116.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.61
LogP ≤ 58.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol?
The IUPAC name of 4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol (CID 87890432) is 4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol.
What is the SMILES notation for 4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol?
The canonical SMILES for 4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol is COc1ccc(C(C)(C)CC(O)(C=O)C(F)(F)F)c(Cl)c1.COc1ccc(C(C)(C)CC(O)(CNc2cccc3[nH]ncc23)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol?
The InChIKey is VNLJIIYZNYAIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O2.C14H16ClF3O3/c1-19(2,15-8-7-13(30-3)9-16(15)22)11-20(29,21(23,24)25)12-26-17-5-4-6-18-14(17)10-27-28-18;1-12(2,7-13(20,8-19)14(16,17)18)10-5-4-9(21-3)6-11(10)15/h4-10,26,29H,11-12H2,1-3H3,(H,27,28);4-6,8,20H,7H2,1-3H3.
What are the key properties of 4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol?
4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol has a molecular weight of 766.61 g/mol, XLogP of 8.81, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal;4-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-[(1H-indazol-4-ylamino)methyl]-4-methylpentan-2-ol is sourced from PubChem (CID 87890432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).