N-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline

C27H19F6N3S — CID 87239115

IUPACN-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
SMILESCc1ccc(CNc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)c2)s1
InChIInChI=1S/C27H19F6N3S/c1-15-8-9-19(37-15)13-34-18-5-2-4-16(10-18)26-20-6-3-7-22(27(31,32)33)25(20)35-36(26)14-21-23(29)11-17(28)12-24(21)30/h2-12,34H,13-14H2,1H3
InChIKeyLQIOMTCVRZIISH-UHFFFAOYSA-N
MW531.53 g/mol
LogP8.17
Rot. Bonds6

About N-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline

N-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline (PubChem CID 87239115) has the molecular formula C27H19F6N3S and a molecular weight of 531.53 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
PubChem CID87239115
Molecular FormulaC27H19F6N3S
Molecular Weight531.53 g/mol
Exact Mass531.12
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
SMILESCc1ccc(CNc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)c2)s1
InChIInChI=1S/C27H19F6N3S/c1-15-8-9-19(37-15)13-34-18-5-2-4-16(10-18)26-20-6-3-7-22(27(31,32)33)25(20)35-36(26)14-21-23(29)11-17(28)12-24(21)30/h2-12,34H,13-14H2,1H3
InChIKeyLQIOMTCVRZIISH-UHFFFAOYSA-N
XLogP8.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline (CID 87239115) is N-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline is Cc1ccc(CNc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)c2)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The InChIKey is LQIOMTCVRZIISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N3S/c1-15-8-9-19(37-15)13-34-18-5-2-4-16(10-18)26-20-6-3-7-22(27(31,32)33)25(20)35-36(26)14-21-23(29)11-17(28)12-24(21)30/h2-12,34H,13-14H2,1H3.
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
N-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline has a molecular weight of 531.53 g/mol, XLogP of 8.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline is sourced from PubChem (CID 87239115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).