2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol

C22H22ClF3N4O — CID 174668866

IUPAC2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol
SMILESOCCN1CCNC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1
InChIInChI=1S/C22H22ClF3N4O/c23-18-3-2-16(20(11-18)22(24,25)26)13-30-21-4-1-15(9-17(21)12-28-30)10-19-14-29(7-8-31)6-5-27-19/h1-4,9-12,27,31H,5-8,13-14H2
InChIKeyJTMSXICHBRHMDJ-UHFFFAOYSA-N
MW450.89 g/mol
LogP4.00
Rot. Bonds5

About 2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol

2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol (PubChem CID 174668866) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 g/mol. Its IUPAC name is 2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol
PubChem CID174668866
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC Name2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol
SMILESOCCN1CCNC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1
InChIInChI=1S/C22H22ClF3N4O/c23-18-3-2-16(20(11-18)22(24,25)26)13-30-21-4-1-15(9-17(21)12-28-30)10-19-14-29(7-8-31)6-5-27-19/h1-4,9-12,27,31H,5-8,13-14H2
InChIKeyJTMSXICHBRHMDJ-UHFFFAOYSA-N
XLogP4.00
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol?
The IUPAC name of 2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol (CID 174668866) is 2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol is OCCN1CCNC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1.
What is the InChIKey of 2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol?
The InChIKey is JTMSXICHBRHMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O/c23-18-3-2-16(20(11-18)22(24,25)26)13-30-21-4-1-15(9-17(21)12-28-30)10-19-14-29(7-8-31)6-5-27-19/h1-4,9-12,27,31H,5-8,13-14H2.
What are the key properties of 2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol?
2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol has a molecular weight of 450.89 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]piperazin-1-yl]ethanol is sourced from PubChem (CID 174668866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).