(2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol

C22H23F4N3O2S — CID 59384333

IUPAC(2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
SMILESC[C@](N)(CO)c1nnc(-c2ccc(OCCCCc3ccccc3F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H23F4N3O2S/c1-21(27,13-30)20-29-28-19(32-20)15-9-10-18(16(12-15)22(24,25)26)31-11-5-4-7-14-6-2-3-8-17(14)23/h2-3,6,8-10,12,30H,4-5,7,11,13,27H2,1H3/t21-/m0/s1
InChIKeyUQUXBPWIYZDKRO-NRFANRHFSA-N
MW469.50 g/mol
LogP4.93
Rot. Bonds9

About (2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol

(2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (PubChem CID 59384333) has the molecular formula C22H23F4N3O2S and a molecular weight of 469.50 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
PubChem CID59384333
Molecular FormulaC22H23F4N3O2S
Molecular Weight469.50 g/mol
Exact Mass469.14
IUPAC Name(2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
SMILESC[C@](N)(CO)c1nnc(-c2ccc(OCCCCc3ccccc3F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H23F4N3O2S/c1-21(27,13-30)20-29-28-19(32-20)15-9-10-18(16(12-15)22(24,25)26)31-11-5-4-7-14-6-2-3-8-17(14)23/h2-3,6,8-10,12,30H,4-5,7,11,13,27H2,1H3/t21-/m0/s1
InChIKeyUQUXBPWIYZDKRO-NRFANRHFSA-N
XLogP4.93
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-2-[5-[4-(4-phenylbutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384290
(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384315
[(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 59384307
2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 68539714
2-amino-2-[5-[4-[4-(2,4-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 68539111
(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384316
(2S)-2-amino-2-[5-[4-[4-(3-fluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24861148
(2S)-2-amino-2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24860850
(2S)-2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24861035
(2S)-2-amino-2-[3-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-ol
CID 68708670
(2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 25008262
4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile
CID 24861264

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (CID 59384333) is (2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is C[C@](N)(CO)c1nnc(-c2ccc(OCCCCc3ccccc3F)c(C(F)(F)F)c2)s1.
What is the InChIKey of (2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
The InChIKey is UQUXBPWIYZDKRO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23F4N3O2S/c1-21(27,13-30)20-29-28-19(32-20)15-9-10-18(16(12-15)22(24,25)26)31-11-5-4-7-14-6-2-3-8-17(14)23/h2-3,6,8-10,12,30H,4-5,7,11,13,27H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
(2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol has a molecular weight of 469.50 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is sourced from PubChem (CID 59384333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).