5-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole

C29H26Cl2F3N3O2S — CID 126616938

IUPAC5-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole
SMILESO=S(=O)(N1CCC(c2c3cc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)ccc3nn2C2CC2)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(37(35-26)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
InChIKeyFKHSAPZSWBUDHD-UHFFFAOYSA-N
MW608.51 g/mol
LogP7.89
Rot. Bonds6

About 5-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole

5-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole (PubChem CID 126616938) has the molecular formula C29H26Cl2F3N3O2S and a molecular weight of 608.51 g/mol. Its IUPAC name is 5-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole.

Molecular Properties

Compound Name5-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole
PubChem CID126616938
Molecular FormulaC29H26Cl2F3N3O2S
Molecular Weight608.51 g/mol
Exact Mass607.11
IUPAC Name5-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole
SMILESO=S(=O)(N1CCC(c2c3cc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)ccc3nn2C2CC2)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(37(35-26)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
InChIKeyFKHSAPZSWBUDHD-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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Related Compounds

2-[(4-chloro-2-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)-2H-indazole
CID 25137982
3-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-2H-indazole
CID 25137984
4-[[2-(4-chlorophenyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate
CID 395181
6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine
CID 121471695
5-[Bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole
CID 126616793
5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole
CID 126616843
2-[5-[Bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]ethanol
CID 126616876
4-[(4-Chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzamide
CID 126616908
2-[5-[Bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol
CID 126617105
5-[bis(4-chlorophenyl)methyl]-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-2H-indazole
CID 126617135
2-[5-[Bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]acetamide
CID 132470947
5-[Bis(4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole
CID 132470968

Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole?
The IUPAC name of 5-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole (CID 126616938) is 5-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole.
What is the SMILES notation for 5-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole?
The canonical SMILES for 5-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole is O=S(=O)(N1CCC(c2c3cc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)ccc3nn2C2CC2)CC1)C(F)(F)F.
What is the InChIKey of 5-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole?
The InChIKey is FKHSAPZSWBUDHD-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(37(35-26)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]-2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole?
5-[bis(4-chlorophenyl)methyl]-2-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]-2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole is sourced from PubChem (CID 126616938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).