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

C23H23F6N3O2S — CID 59384315

IUPAC(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
SMILESC[C@](N)(CO)c1nnc(-c2ccc(OCCCCCc3cc(F)c(F)cc3F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C23H23F6N3O2S/c1-22(30,12-33)21-32-31-20(35-21)14-6-7-19(15(9-14)23(27,28)29)34-8-4-2-3-5-13-10-17(25)18(26)11-16(13)24/h6-7,9-11,33H,2-5,8,12,30H2,1H3/t22-/m0/s1
InChIKeyIICCTLIGFXVAPB-QFIPXVFZSA-N
MW519.51 g/mol
LogP5.60
Rot. Bonds10

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

(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (PubChem CID 59384315) has the molecular formula C23H23F6N3O2S and a molecular weight of 519.51 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
PubChem CID59384315
Molecular FormulaC23H23F6N3O2S
Molecular Weight519.51 g/mol
Exact Mass519.14
IUPAC Name(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
SMILESC[C@](N)(CO)c1nnc(-c2ccc(OCCCCCc3cc(F)c(F)cc3F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C23H23F6N3O2S/c1-22(30,12-33)21-32-31-20(35-21)14-6-7-19(15(9-14)23(27,28)29)34-8-4-2-3-5-13-10-17(25)18(26)11-16(13)24/h6-7,9-11,33H,2-5,8,12,30H2,1H3/t22-/m0/s1
InChIKeyIICCTLIGFXVAPB-QFIPXVFZSA-N
XLogP5.60
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
The IUPAC name of (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) is (2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is C[C@](N)(CO)c1nnc(-c2ccc(OCCCCCc3cc(F)c(F)cc3F)c(C(F)(F)F)c2)s1.
What is the InChIKey of (2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
The InChIKey is IICCTLIGFXVAPB-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23F6N3O2S/c1-22(30,12-33)21-32-31-20(35-21)14-6-7-19(15(9-14)23(27,28)29)34-8-4-2-3-5-13-10-17(25)18(26)11-16(13)24/h6-7,9-11,33H,2-5,8,12,30H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol has a molecular weight of 519.51 g/mol, XLogP of 5.60, 10 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-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is sourced from PubChem (CID 59384315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).