4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol

C33H28F9N3O4 — CID 145010705

IUPAC4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol
SMILESCO.[H]/N=C(\Cc1cc(C(F)(F)F)ncc1-c1cc(-c2ccc(C=O)cc2C)cnc1OC)CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H24F9N3O3.CH4O/c1-16-5-17(15-45)3-4-24(16)20-9-25(29(47-2)44-13-20)26-14-43-28(32(39,40)41)10-18(26)8-23(42)12-27(46)19-6-21(30(33,34)35)11-22(7-19)31(36,37)38;1-2/h3-7,9-11,13-15,27,42,46H,8,12H2,1-2H3;2H,1H3/b42-23+;
InChIKeyDRRBBZGXHICGIU-YULOXMQNSA-N
MW701.59 g/mol
LogP8.29
Rot. Bonds9

About 4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol

4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol (PubChem CID 145010705) has the molecular formula C33H28F9N3O4 and a molecular weight of 701.59 g/mol. Its IUPAC name is 4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol.

Molecular Properties

Compound Name4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol
PubChem CID145010705
Molecular FormulaC33H28F9N3O4
Molecular Weight701.59 g/mol
Exact Mass701.19
IUPAC Name4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol
SMILESCO.[H]/N=C(\Cc1cc(C(F)(F)F)ncc1-c1cc(-c2ccc(C=O)cc2C)cnc1OC)CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H24F9N3O3.CH4O/c1-16-5-17(15-45)3-4-24(16)20-9-25(29(47-2)44-13-20)26-14-43-28(32(39,40)41)10-18(26)8-23(42)12-27(46)19-6-21(30(33,34)35)11-22(7-19)31(36,37)38;1-2/h3-7,9-11,13-15,27,42,46H,8,12H2,1-2H3;2H,1H3/b42-23+;
InChIKeyDRRBBZGXHICGIU-YULOXMQNSA-N
XLogP8.29
TPSA116.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.59
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol?
The IUPAC name of 4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol (CID 145010705) is 4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol.
What is the SMILES notation for 4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol?
The canonical SMILES for 4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol is CO.[H]/N=C(\Cc1cc(C(F)(F)F)ncc1-c1cc(-c2ccc(C=O)cc2C)cnc1OC)CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol?
The InChIKey is DRRBBZGXHICGIU-YULOXMQNSA-N. The full InChI is InChI=1S/C32H24F9N3O3.CH4O/c1-16-5-17(15-45)3-4-24(16)20-9-25(29(47-2)44-13-20)26-14-43-28(32(39,40)41)10-18(26)8-23(42)12-27(46)19-6-21(30(33,34)35)11-22(7-19)31(36,37)38;1-2/h3-7,9-11,13-15,27,42,46H,8,12H2,1-2H3;2H,1H3/b42-23+;.
What are the key properties of 4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol?
4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol has a molecular weight of 701.59 g/mol, XLogP of 8.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde;methanol is sourced from PubChem (CID 145010705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).