N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline

C35H29F6N3O — CID 170907157

IUPACN-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline
SMILESCC(C)(C)c1ccccc1/N=C/c1cc(C(F)(F)F)ccc1Nc1ccc(C(F)(F)F)cc1C1=N[C@H]2c3ccccc3C[C@H]2O1
InChIInChI=1S/C35H29F6N3O/c1-33(2,3)26-10-6-7-11-29(26)42-19-21-16-22(34(36,37)38)12-14-27(21)43-28-15-13-23(35(39,40)41)18-25(28)32-44-31-24-9-5-4-8-20(24)17-30(31)45-32/h4-16,18-19,30-31,43H,17H2,1-3H3/b42-19+/t30-,31+/m1/s1
InChIKeyAAXIMBUCMJHWFS-JBEGAKQTSA-N
MW621.63 g/mol
LogP9.96
Rot. Bonds5

About N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline

N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline (PubChem CID 170907157) has the molecular formula C35H29F6N3O and a molecular weight of 621.63 g/mol. Its IUPAC name is N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline
PubChem CID170907157
Molecular FormulaC35H29F6N3O
Molecular Weight621.63 g/mol
Exact Mass621.22
IUPAC NameN-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline
SMILESCC(C)(C)c1ccccc1/N=C/c1cc(C(F)(F)F)ccc1Nc1ccc(C(F)(F)F)cc1C1=N[C@H]2c3ccccc3C[C@H]2O1
InChIInChI=1S/C35H29F6N3O/c1-33(2,3)26-10-6-7-11-29(26)42-19-21-16-22(34(36,37)38)12-14-27(21)43-28-15-13-23(35(39,40)41)18-25(28)32-44-31-24-9-5-4-8-20(24)17-30(31)45-32/h4-16,18-19,30-31,43H,17H2,1-3H3/b42-19+/t30-,31+/m1/s1
InChIKeyAAXIMBUCMJHWFS-JBEGAKQTSA-N
XLogP9.96
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.63
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline (CID 170907157) is N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline is CC(C)(C)c1ccccc1/N=C/c1cc(C(F)(F)F)ccc1Nc1ccc(C(F)(F)F)cc1C1=N[C@H]2c3ccccc3C[C@H]2O1.
What is the InChIKey of N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline?
The InChIKey is AAXIMBUCMJHWFS-JBEGAKQTSA-N. The full InChI is InChI=1S/C35H29F6N3O/c1-33(2,3)26-10-6-7-11-29(26)42-19-21-16-22(34(36,37)38)12-14-27(21)43-28-15-13-23(35(39,40)41)18-25(28)32-44-31-24-9-5-4-8-20(24)17-30(31)45-32/h4-16,18-19,30-31,43H,17H2,1-3H3/b42-19+/t30-,31+/m1/s1.
What are the key properties of N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline?
N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline has a molecular weight of 621.63 g/mol, XLogP of 9.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4-(trifluoromethyl)phenyl]-2-[(2-tert-butylphenyl)iminomethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170907157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).