(2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

C24H16F9NO3 — CID 24767903

IUPAC(2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESO[C@@H](CN1c2cccc(-c3cc(F)c(F)c(F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C24H16F9NO3/c25-16-8-13(9-17(26)21(16)27)15-5-2-6-18-22(15)36-11-19(34(18)10-20(35)23(28,29)30)12-3-1-4-14(7-12)37-24(31,32)33/h1-9,19-20,35H,10-11H2/t19-,20+/m1/s1
InChIKeyLFZMQMDJIJUMCR-UXHICEINSA-N
MW537.38 g/mol
LogP6.53
Rot. Bonds5

About (2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

(2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (PubChem CID 24767903) has the molecular formula C24H16F9NO3 and a molecular weight of 537.38 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
PubChem CID24767903
Molecular FormulaC24H16F9NO3
Molecular Weight537.38 g/mol
Exact Mass537.10
IUPAC Name(2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESO[C@@H](CN1c2cccc(-c3cc(F)c(F)c(F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C24H16F9NO3/c25-16-8-13(9-17(26)21(16)27)15-5-2-6-18-22(15)36-11-19(34(18)10-20(35)23(28,29)30)12-3-1-4-14(7-12)37-24(31,32)33/h1-9,19-20,35H,10-11H2/t19-,20+/m1/s1
InChIKeyLFZMQMDJIJUMCR-UXHICEINSA-N
XLogP6.53
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.38
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (CID 24767903) is (2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is O[C@@H](CN1c2cccc(-c3cc(F)c(F)c(F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The InChIKey is LFZMQMDJIJUMCR-UXHICEINSA-N. The full InChI is InChI=1S/C24H16F9NO3/c25-16-8-13(9-17(26)21(16)27)15-5-2-6-18-22(15)36-11-19(34(18)10-20(35)23(28,29)30)12-3-1-4-14(7-12)37-24(31,32)33/h1-9,19-20,35H,10-11H2/t19-,20+/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol has a molecular weight of 537.38 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is sourced from PubChem (CID 24767903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).