N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline

C31H21F6N3S — CID 87239216

IUPACN-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
SMILESCc1c(CNc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)c2)sc2ccccc12
InChIInChI=1S/C31H21F6N3S/c1-17-21-8-2-3-11-27(21)41-28(17)15-38-20-7-4-6-18(12-20)30-22-9-5-10-24(31(35,36)37)29(22)39-40(30)16-23-25(33)13-19(32)14-26(23)34/h2-14,38H,15-16H2,1H3
InChIKeyFEWVYARISUZDFX-UHFFFAOYSA-N
MW581.59 g/mol
LogP9.32
Rot. Bonds6

About N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline

N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline (PubChem CID 87239216) has the molecular formula C31H21F6N3S and a molecular weight of 581.59 g/mol. Its IUPAC name is N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline.

Molecular Properties

Compound NameN-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
PubChem CID87239216
Molecular FormulaC31H21F6N3S
Molecular Weight581.59 g/mol
Exact Mass581.14
IUPAC NameN-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
SMILESCc1c(CNc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)c2)sc2ccccc12
InChIInChI=1S/C31H21F6N3S/c1-17-21-8-2-3-11-27(21)41-28(17)15-38-20-7-4-6-18(12-20)30-22-9-5-10-24(31(35,36)37)29(22)39-40(30)16-23-25(33)13-19(32)14-26(23)34/h2-14,38H,15-16H2,1H3
InChIKeyFEWVYARISUZDFX-UHFFFAOYSA-N
XLogP9.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.59
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The IUPAC name of N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline (CID 87239216) is N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline.
What is the SMILES notation for N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The canonical SMILES for N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline is Cc1c(CNc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)c2)sc2ccccc12.
What is the InChIKey of N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The InChIKey is FEWVYARISUZDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F6N3S/c1-17-21-8-2-3-11-27(21)41-28(17)15-38-20-7-4-6-18(12-20)30-22-9-5-10-24(31(35,36)37)29(22)39-40(30)16-23-25(33)13-19(32)14-26(23)34/h2-14,38H,15-16H2,1H3.
What are the key properties of N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline has a molecular weight of 581.59 g/mol, XLogP of 9.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline is sourced from PubChem (CID 87239216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).