4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride

C29H21ClF3N3 — CID 70306818

IUPAC4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cc2ccc3c(cnn3Cc3ccc(-c4cccc(C(F)(F)F)c4)cc3)c2)cc1
InChIInChI=1S/C29H20F3N3.ClH/c30-29(31,32)27-3-1-2-25(16-27)24-11-8-22(9-12-24)19-35-28-13-10-23(15-26(28)18-34-35)14-20-4-6-21(17-33)7-5-20;/h1-13,15-16,18H,14,19H2;1H
InChIKeyRFWVWXHMBFQSKN-UHFFFAOYSA-N
MW503.96 g/mol
LogP7.65
Rot. Bonds5

About 4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride

4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride (PubChem CID 70306818) has the molecular formula C29H21ClF3N3 and a molecular weight of 503.96 g/mol. Its IUPAC name is 4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride
PubChem CID70306818
Molecular FormulaC29H21ClF3N3
Molecular Weight503.96 g/mol
Exact Mass503.14
IUPAC Name4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cc2ccc3c(cnn3Cc3ccc(-c4cccc(C(F)(F)F)c4)cc3)c2)cc1
InChIInChI=1S/C29H20F3N3.ClH/c30-29(31,32)27-3-1-2-25(16-27)24-11-8-22(9-12-24)19-35-28-13-10-23(15-26(28)18-34-35)14-20-4-6-21(17-33)7-5-20;/h1-13,15-16,18H,14,19H2;1H
InChIKeyRFWVWXHMBFQSKN-UHFFFAOYSA-N
XLogP7.65
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 162534916
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
1-[(4-phenylphenyl)methyl]indazole-5-carboxylic acid
CID 169187967
4-[(6-aminoindazol-1-yl)methyl]benzonitrile
CID 22693472
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile
CID 134956845
2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142502030
4-[6-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 147403621
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155447090
4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 11381476
4-[[5-acetyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]benzonitrile
CID 71532928
1-(pyridin-3-ylmethyl)-6-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-b]pyridine
CID 155389439

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride (CID 70306818) is 4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cc2ccc3c(cnn3Cc3ccc(-c4cccc(C(F)(F)F)c4)cc3)c2)cc1.
What is the InChIKey of 4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is RFWVWXHMBFQSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N3.ClH/c30-29(31,32)27-3-1-2-25(16-27)24-11-8-22(9-12-24)19-35-28-13-10-23(15-26(28)18-34-35)14-20-4-6-21(17-33)7-5-20;/h1-13,15-16,18H,14,19H2;1H.
What are the key properties of 4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride?
4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 503.96 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 70306818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).