2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol

C27H25Cl2F3N4O3S — CID 126617105

IUPAC2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol
SMILESO=S(=O)(N1CCN(c2nn(CCO)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C27H25Cl2F3N4O3S/c28-21-6-1-18(2-7-21)25(19-3-8-22(29)9-4-19)20-5-10-24-23(17-20)26(33-36(24)15-16-37)34-11-13-35(14-12-34)40(38,39)27(30,31)32/h1-10,17,25,37H,11-16H2
InChIKeyYVXRDRKGQXLTHY-UHFFFAOYSA-N
MW613.49 g/mol
LogP5.49
Rot. Bonds7

About 2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol

2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol (PubChem CID 126617105) has the molecular formula C27H25Cl2F3N4O3S and a molecular weight of 613.49 g/mol. Its IUPAC name is 2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol
PubChem CID126617105
Molecular FormulaC27H25Cl2F3N4O3S
Molecular Weight613.49 g/mol
Exact Mass612.10
IUPAC Name2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol
SMILESO=S(=O)(N1CCN(c2nn(CCO)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C27H25Cl2F3N4O3S/c28-21-6-1-18(2-7-21)25(19-3-8-22(29)9-4-19)20-5-10-24-23(17-20)26(33-36(24)15-16-37)34-11-13-35(14-12-34)40(38,39)27(30,31)32/h1-10,17,25,37H,11-16H2
InChIKeyYVXRDRKGQXLTHY-UHFFFAOYSA-N
XLogP5.49
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.49
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol?
The IUPAC name of 2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol (CID 126617105) is 2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol is O=S(=O)(N1CCN(c2nn(CCO)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.
What is the InChIKey of 2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol?
The InChIKey is YVXRDRKGQXLTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3N4O3S/c28-21-6-1-18(2-7-21)25(19-3-8-22(29)9-4-19)20-5-10-24-23(17-20)26(33-36(24)15-16-37)34-11-13-35(14-12-34)40(38,39)27(30,31)32/h1-10,17,25,37H,11-16H2.
What are the key properties of 2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol?
2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol has a molecular weight of 613.49 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol is sourced from PubChem (CID 126617105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).