5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole

C29H26Cl2F3N3O2S — CID 126616793

IUPAC5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole
SMILESO=S(=O)(N1CCC(c2nn(C3CC3)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C29H26Cl2F3N3O2S/c30-22-6-1-18(2-7-22)27(19-3-8-23(31)9-4-19)21-5-12-26-25(17-21)28(35-37(26)24-10-11-24)20-13-15-36(16-14-20)40(38,39)29(32,33)34/h1-9,12,17,20,24,27H,10-11,13-16H2
InChIKeyZUDCQDFRFUEYBK-UHFFFAOYSA-N
MW608.51 g/mol
LogP7.89
Rot. Bonds6

About 5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole

5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole (PubChem CID 126616793) has the molecular formula C29H26Cl2F3N3O2S and a molecular weight of 608.51 g/mol. Its IUPAC name is 5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole.

Molecular Properties

Compound Name5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole
PubChem CID126616793
Molecular FormulaC29H26Cl2F3N3O2S
Molecular Weight608.51 g/mol
Exact Mass607.11
IUPAC Name5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole
SMILESO=S(=O)(N1CCC(c2nn(C3CC3)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C29H26Cl2F3N3O2S/c30-22-6-1-18(2-7-22)27(19-3-8-23(31)9-4-19)21-5-12-26-25(17-21)28(35-37(26)24-10-11-24)20-13-15-36(16-14-20)40(38,39)29(32,33)34/h1-9,12,17,20,24,27H,10-11,13-16H2
InChIKeyZUDCQDFRFUEYBK-UHFFFAOYSA-N
XLogP7.89
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole?
The IUPAC name of 5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole (CID 126616793) is 5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole.
What is the SMILES notation for 5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole?
The canonical SMILES for 5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole is O=S(=O)(N1CCC(c2nn(C3CC3)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.
What is the InChIKey of 5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole?
The InChIKey is ZUDCQDFRFUEYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F3N3O2S/c30-22-6-1-18(2-7-22)27(19-3-8-23(31)9-4-19)21-5-12-26-25(17-21)28(35-37(26)24-10-11-24)20-13-15-36(16-14-20)40(38,39)29(32,33)34/h1-9,12,17,20,24,27H,10-11,13-16H2.
What are the key properties of 5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole?
5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole has a molecular weight of 608.51 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole is sourced from PubChem (CID 126616793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).