5-[bis(4-chlorophenyl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole

C32H26Cl2F3N3OS — CID 145265409

IUPAC5-[bis(4-chlorophenyl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole
SMILESO=S(c1ccccc1C(F)(F)F)N1CCC(c2[nH]nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C32H26Cl2F3N3OS/c33-24-10-5-20(6-11-24)30(21-7-12-25(34)13-8-21)23-9-14-28-26(19-23)31(39-38-28)22-15-17-40(18-16-22)42(41)29-4-2-1-3-27(29)32(35,36)37/h1-14,19,22,30H,15-18H2,(H,38,39)
InChIKeyWQCBMQSKRTWOST-UHFFFAOYSA-N
MW628.55 g/mol
LogP8.97
Rot. Bonds6

About 5-[bis(4-chlorophenyl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole

5-[bis(4-chlorophenyl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole (PubChem CID 145265409) has the molecular formula C32H26Cl2F3N3OS and a molecular weight of 628.55 g/mol. Its IUPAC name is 5-[bis(4-chlorophenyl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole.

Molecular Properties

Compound Name5-[bis(4-chlorophenyl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole
PubChem CID145265409
Molecular FormulaC32H26Cl2F3N3OS
Molecular Weight628.55 g/mol
Exact Mass627.11
IUPAC Name5-[bis(4-chlorophenyl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole
SMILESO=S(c1ccccc1C(F)(F)F)N1CCC(c2[nH]nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C32H26Cl2F3N3OS/c33-24-10-5-20(6-11-24)30(21-7-12-25(34)13-8-21)23-9-14-28-26(19-23)31(39-38-28)22-15-17-40(18-16-22)42(41)29-4-2-1-3-27(29)32(35,36)37/h1-14,19,22,30H,15-18H2,(H,38,39)
InChIKeyWQCBMQSKRTWOST-UHFFFAOYSA-N
XLogP8.97
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.55
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole?
The IUPAC name of 5-[bis(4-chlorophenyl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole (CID 145265409) is 5-[bis(4-chlorophenyl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole.
What is the SMILES notation for 5-[bis(4-chlorophenyl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole?
The canonical SMILES for 5-[bis(4-chlorophenyl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole is O=S(c1ccccc1C(F)(F)F)N1CCC(c2[nH]nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 5-[bis(4-chlorophenyl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole?
The InChIKey is WQCBMQSKRTWOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Cl2F3N3OS/c33-24-10-5-20(6-11-24)30(21-7-12-25(34)13-8-21)23-9-14-28-26(19-23)31(39-38-28)22-15-17-40(18-16-22)42(41)29-4-2-1-3-27(29)32(35,36)37/h1-14,19,22,30H,15-18H2,(H,38,39).
What are the key properties of 5-[bis(4-chlorophenyl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole?
5-[bis(4-chlorophenyl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole has a molecular weight of 628.55 g/mol, XLogP of 8.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(4-chlorophenyl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]sulfinylpiperidin-4-yl]-2H-indazole is sourced from PubChem (CID 145265409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).