2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole

C30H23ClF4N2O — CID 67021472

IUPAC2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole
SMILESCOc1cccc(CCc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(Cl)cc3F)c2)c1
InChIInChI=1S/C30H23ClF4N2O/c1-38-24-8-3-6-20(16-24)12-11-19-5-2-7-21(15-19)29-25-9-4-10-26(30(33,34)35)28(25)36-37(29)18-22-13-14-23(31)17-27(22)32/h2-10,13-17H,11-12,18H2,1H3
InChIKeyLFIUKIPAYTXPHR-UHFFFAOYSA-N
MW538.97 g/mol
LogP8.36
Rot. Bonds7

About 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole

2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole (PubChem CID 67021472) has the molecular formula C30H23ClF4N2O and a molecular weight of 538.97 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole
PubChem CID67021472
Molecular FormulaC30H23ClF4N2O
Molecular Weight538.97 g/mol
Exact Mass538.14
IUPAC Name2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole
SMILESCOc1cccc(CCc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(Cl)cc3F)c2)c1
InChIInChI=1S/C30H23ClF4N2O/c1-38-24-8-3-6-20(16-24)12-11-19-5-2-7-21(15-19)29-25-9-4-10-26(30(33,34)35)28(25)36-37(29)18-22-13-14-23(31)17-27(22)32/h2-10,13-17H,11-12,18H2,1H3
InChIKeyLFIUKIPAYTXPHR-UHFFFAOYSA-N
XLogP8.36
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.97
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenyl)-2-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)indazole
CID 67021143
3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole
CID 87240411
2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole
CID 87239382
2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole
CID 87240485
3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole
CID 87239321
[4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid
CID 174544380
3-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-(trifluoromethyl)indazole
CID 68816519
2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole
CID 151243420
2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole
CID 67021311
2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole
CID 67021206
[3-[2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]ethyl]phenyl]methanol
CID 87240459
2-benzyl-3-[3-(naphthalen-1-ylmethoxy)phenyl]-7-(trifluoromethyl)indazole
CID 67021402

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole (CID 67021472) is 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole is COc1cccc(CCc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(Cl)cc3F)c2)c1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole?
The InChIKey is LFIUKIPAYTXPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF4N2O/c1-38-24-8-3-6-20(16-24)12-11-19-5-2-7-21(15-19)29-25-9-4-10-26(30(33,34)35)28(25)36-37(29)18-22-13-14-23(31)17-27(22)32/h2-10,13-17H,11-12,18H2,1H3.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole?
2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole has a molecular weight of 538.97 g/mol, XLogP of 8.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 67021472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).