2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole

C29H17Cl2F7N2 — CID 87239382

IUPAC2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole
SMILESFc1cc(Cl)ccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1cccc(Cc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C29H17Cl2F7N2/c30-21-9-7-18(25(32)14-21)15-40-27(22-5-2-6-23(26(22)39-40)29(36,37)38)17-4-1-3-16(11-17)12-19-13-20(28(33,34)35)8-10-24(19)31/h1-11,13-14H,12,15H2
InChIKeyVOJHMRPXWYDOGJ-UHFFFAOYSA-N
MW597.36 g/mol
LogP9.83
Rot. Bonds5

About 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole

2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole (PubChem CID 87239382) has the molecular formula C29H17Cl2F7N2 and a molecular weight of 597.36 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole
PubChem CID87239382
Molecular FormulaC29H17Cl2F7N2
Molecular Weight597.36 g/mol
Exact Mass596.07
IUPAC Name2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole
SMILESFc1cc(Cl)ccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1cccc(Cc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C29H17Cl2F7N2/c30-21-9-7-18(25(32)14-21)15-40-27(22-5-2-6-23(26(22)39-40)29(36,37)38)17-4-1-3-16(11-17)12-19-13-20(28(33,34)35)8-10-24(19)31/h1-11,13-14H,12,15H2
InChIKeyVOJHMRPXWYDOGJ-UHFFFAOYSA-N
XLogP9.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.36
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole (CID 87239382) is 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole is Fc1cc(Cl)ccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1cccc(Cc2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole?
The InChIKey is VOJHMRPXWYDOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl2F7N2/c30-21-9-7-18(25(32)14-21)15-40-27(22-5-2-6-23(26(22)39-40)29(36,37)38)17-4-1-3-16(11-17)12-19-13-20(28(33,34)35)8-10-24(19)31/h1-11,13-14H,12,15H2.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole?
2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole has a molecular weight of 597.36 g/mol, XLogP of 9.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]phenyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 87239382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).