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

C25H22F3N3O2S — CID 25008262

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

(2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (PubChem CID 25008262) has the molecular formula C25H22F3N3O2S and a molecular weight of 485.53 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
• PubChem CID: 25008262
• Molecular Formula: C25H22F3N3O2S
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.14
• IUPAC Name: (2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
• SMILES: C[C@](N)(CO)c1nnc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C25H22F3N3O2S/c1-24(29,15-32)23-31-30-22(34-23)19-11-12-21(20(13-19)25(26,27)28)33-14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-13,32H,14-15,29H2,1H3/t24-/m0/s1
• InChIKey: UTFCOORLAJZIBJ-DEOSSOPVSA-N
• XLogP: 5.64
• TPSA: 81.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

The IUPAC name of (2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (CID 25008262) is (2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-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-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

The canonical SMILES for (2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is C[C@](N)(CO)c1nnc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)s1.

What is the InChIKey of (2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

The InChIKey is UTFCOORLAJZIBJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22F3N3O2S/c1-24(29,15-32)23-31-30-22(34-23)19-11-12-21(20(13-19)25(26,27)28)33-14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-13,32H,14-15,29H2,1H3/t24-/m0/s1.

What are the key properties of (2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?

(2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol has a molecular weight of 485.53 g/mol, XLogP of 5.64, 7 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-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is sourced from PubChem (CID 25008262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).