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

C32H24F9N3O3 — CID 145010706

IUPAC4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde
SMILES[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/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/h3-7,9-11,13-15,27,42,46H,8,12H2,1-2H3/b42-23+
InChIKeyUYIJOWHRTNNYNV-SNDAAJCPSA-N
MW669.54 g/mol
LogP8.68
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

4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde (PubChem CID 145010706) has the molecular formula C32H24F9N3O3 and a molecular weight of 669.54 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.

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
PubChem CID145010706
Molecular FormulaC32H24F9N3O3
Molecular Weight669.54 g/mol
Exact Mass669.17
IUPAC Name4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde
SMILES[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/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/h3-7,9-11,13-15,27,42,46H,8,12H2,1-2H3/b42-23+
InChIKeyUYIJOWHRTNNYNV-SNDAAJCPSA-N
XLogP8.68
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.54
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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?
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 (CID 145010706) is 4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde.
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?
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 is [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?
The InChIKey is UYIJOWHRTNNYNV-SNDAAJCPSA-N. The full InChI is InChI=1S/C32H24F9N3O3/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/h3-7,9-11,13-15,27,42,46H,8,12H2,1-2H3/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?
4-[5-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzaldehyde has a molecular weight of 669.54 g/mol, XLogP of 8.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 145010706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).