1,1,1,3,3,3-Hexafluoro-2-(4-(((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)propan-2-ol

C23H16F12N2O2 — CID 11592304

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]propan-2-ol
SMILESCC1=C(N=C(O1)C2=CC(=CC=C2)C(F)(F)F)CN(CC(F)(F)F)C3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O
InChIInChI=1S/C23H16F12N2O2/c1-12-17(36-18(39-12)13-3-2-4-15(9-13)21(27,28)29)10-37(11-19(24,25)26)16-7-5-14(6-8-16)20(38,22(30,31)32)23(33,34)35/h2-9,38H,10-11H2,1H3
InChIKeyQOUARJFUWURIGY-UHFFFAOYSA-N
MW580.40 g/mol
LogP7.20
Rot. Bonds6

About 1,1,1,3,3,3-Hexafluoro-2-(4-(((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)propan-2-ol

1,1,1,3,3,3-Hexafluoro-2-(4-(((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)propan-2-ol (PubChem CID 11592304) has the molecular formula C23H16F12N2O2 and a molecular weight of 580.40 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-Hexafluoro-2-(4-(((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)propan-2-ol
PubChem CID11592304
Molecular FormulaC23H16F12N2O2
Molecular Weight580.40 g/mol
Exact Mass580.10
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]propan-2-ol
SMILESCC1=C(N=C(O1)C2=CC(=CC=C2)C(F)(F)F)CN(CC(F)(F)F)C3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O
InChIInChI=1S/C23H16F12N2O2/c1-12-17(36-18(39-12)13-3-2-4-15(9-13)21(27,28)29)10-37(11-19(24,25)26)16-7-5-14(6-8-16)20(38,22(30,31)32)23(33,34)35/h2-9,38H,10-11H2,1H3
InChIKeyQOUARJFUWURIGY-UHFFFAOYSA-N
XLogP7.20
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms39
Complexity791

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.40
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-Hexafluoro-2-(4-(((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-Hexafluoro-2-(4-(((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)propan-2-ol (CID 11592304) is 1,1,1,3,3,3-hexafluoro-2-[4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-Hexafluoro-2-(4-(((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-Hexafluoro-2-(4-(((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)propan-2-ol is CC1=C(N=C(O1)C2=CC(=CC=C2)C(F)(F)F)CN(CC(F)(F)F)C3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O.
What is the InChIKey of 1,1,1,3,3,3-Hexafluoro-2-(4-(((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)propan-2-ol?
The InChIKey is QOUARJFUWURIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F12N2O2/c1-12-17(36-18(39-12)13-3-2-4-15(9-13)21(27,28)29)10-37(11-19(24,25)26)16-7-5-14(6-8-16)20(38,22(30,31)32)23(33,34)35/h2-9,38H,10-11H2,1H3.
What are the key properties of 1,1,1,3,3,3-Hexafluoro-2-(4-(((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)propan-2-ol?
1,1,1,3,3,3-Hexafluoro-2-(4-(((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)propan-2-ol has a molecular weight of 580.40 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-Hexafluoro-2-(4-(((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)propan-2-ol is sourced from PubChem (CID 11592304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).