2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol

C22H21F6N3O2S — CID 143622472

IUPAC2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol
SMILESNC(CO)c1nnc(-c2ccc(OCCCCc3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H21F6N3O2S/c23-21(24,25)15-6-3-5-13(10-15)4-1-2-9-33-18-8-7-14(11-16(18)22(26,27)28)19-30-31-20(34-19)17(29)12-32/h3,5-8,10-11,17,32H,1-2,4,9,12,29H2
InChIKeyACSFMHLRLXSILD-UHFFFAOYSA-N
MW505.48 g/mol
LogP5.64
Rot. Bonds9

About 2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol

2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol (PubChem CID 143622472) has the molecular formula C22H21F6N3O2S and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol.

Molecular Properties

Compound Name2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol
PubChem CID143622472
Molecular FormulaC22H21F6N3O2S
Molecular Weight505.48 g/mol
Exact Mass505.13
IUPAC Name2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol
SMILESNC(CO)c1nnc(-c2ccc(OCCCCc3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H21F6N3O2S/c23-21(24,25)15-6-3-5-13(10-15)4-1-2-9-33-18-8-7-14(11-16(18)22(26,27)28)19-30-31-20(34-19)17(29)12-32/h3,5-8,10-11,17,32H,1-2,4,9,12,29H2
InChIKeyACSFMHLRLXSILD-UHFFFAOYSA-N
XLogP5.64
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite
CID 143622492
(2S)-2-amino-2-[5-[3-methyl-4-[6-[3-(trifluoromethyl)phenyl]hexoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 71129748
(2S)-2-amino-2-[5-[4-(4-phenylbutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384290
[2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate
CID 78029336
[(2S)-2-amino-2-[5-[3-(difluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 71132068
[2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite
CID 143621981
[(2S)-2-amino-2-[5-[4-[4-(3-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 59384327
1-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)phenyl]pentoxy]benzene
CID 141200659
2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 86761511
2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol
CID 143622489
2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol
CID 143621975
(2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384333

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
The IUPAC name of 2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol (CID 143622472) is 2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol.
What is the SMILES notation for 2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
The canonical SMILES for 2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol is NC(CO)c1nnc(-c2ccc(OCCCCc3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)s1.
What is the InChIKey of 2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
The InChIKey is ACSFMHLRLXSILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N3O2S/c23-21(24,25)15-6-3-5-13(10-15)4-1-2-9-33-18-8-7-14(11-16(18)22(26,27)28)19-30-31-20(34-19)17(29)12-32/h3,5-8,10-11,17,32H,1-2,4,9,12,29H2.
What are the key properties of 2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol has a molecular weight of 505.48 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]butoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol is sourced from PubChem (CID 143622472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).