(4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate

C29H26F6N6O3S — CID 87264966

IUPAC(4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCc1[nH]nc2ccc(-c3nnc(NCC(Cc4cccc(C(F)(F)F)c4)[NH2+]Cc4ccc(O)cc4)s3)cc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H25F3N6OS.C2HF3O2/c1-16-23-13-19(7-10-24(23)34-33-16)25-35-36-26(38-25)32-15-21(31-14-17-5-8-22(37)9-6-17)12-18-3-2-4-20(11-18)27(28,29)30;3-2(4,5)1(6)7/h2-11,13,21,31,37H,12,14-15H2,1H3,(H,32,36)(H,33,34);(H,6,7)
InChIKeyRZZOBSZWXVWLMK-UHFFFAOYSA-N
MW652.62 g/mol
LogP4.20
Rot. Bonds9

About (4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate

(4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 87264966) has the molecular formula C29H26F6N6O3S and a molecular weight of 652.62 g/mol. Its IUPAC name is (4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate
PubChem CID87264966
Molecular FormulaC29H26F6N6O3S
Molecular Weight652.62 g/mol
Exact Mass652.17
IUPAC Name(4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCc1[nH]nc2ccc(-c3nnc(NCC(Cc4cccc(C(F)(F)F)c4)[NH2+]Cc4ccc(O)cc4)s3)cc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H25F3N6OS.C2HF3O2/c1-16-23-13-19(7-10-24(23)34-33-16)25-35-36-26(38-25)32-15-21(31-14-17-5-8-22(37)9-6-17)12-18-3-2-4-20(11-18)27(28,29)30;3-2(4,5)1(6)7/h2-11,13,21,31,37H,12,14-15H2,1H3,(H,32,36)(H,33,34);(H,6,7)
InChIKeyRZZOBSZWXVWLMK-UHFFFAOYSA-N
XLogP4.20
TPSA143.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.62
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate
CID 87264859
2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 171925589
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 11524833
(2R)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 67091771
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine;hydrochloride
CID 171932288
(2R)-3-(3-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091527
3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091659
(2S)-3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 59694455
3-(2-fluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091846
(2R)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylphenyl)propane-1,2-diamine
CID 67091493
1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine
CID 68704160
3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091603

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of (4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate (CID 87264966) is (4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for (4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for (4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate is Cc1[nH]nc2ccc(-c3nnc(NCC(Cc4cccc(C(F)(F)F)c4)[NH2+]Cc4ccc(O)cc4)s3)cc12.O=C([O-])C(F)(F)F.
What is the InChIKey of (4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is RZZOBSZWXVWLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6OS.C2HF3O2/c1-16-23-13-19(7-10-24(23)34-33-16)25-35-36-26(38-25)32-15-21(31-14-17-5-8-22(37)9-6-17)12-18-3-2-4-20(11-18)27(28,29)30;3-2(4,5)1(6)7/h2-11,13,21,31,37H,12,14-15H2,1H3,(H,32,36)(H,33,34);(H,6,7).
What are the key properties of (4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate?
(4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 652.62 g/mol, XLogP of 4.20, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87264966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).