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

C32H24F9N3O4 — CID 156510811

IUPAC4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILES[H]/N=C(\Cc1cc(C(F)(F)F)ncc1-c1cc(-c2ccc(C(=O)O)cc2C)cnc1OC)C[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H24F9N3O4/c1-15-5-16(29(46)47)3-4-23(15)19-9-24(28(48-2)44-13-19)25-14-43-27(32(39,40)41)10-17(25)8-22(42)12-26(45)18-6-20(30(33,34)35)11-21(7-18)31(36,37)38/h3-7,9-11,13-14,26,42,45H,8,12H2,1-2H3,(H,46,47)/b42-22+/t26-/m0/s1
InChIKeyNJSZDYRANKTYPO-FUKFMGBISA-N
MW685.54 g/mol
LogP8.57
Rot. Bonds9

About 4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 156510811) has the molecular formula C32H24F9N3O4 and a molecular weight of 685.54 g/mol. Its IUPAC name is 4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
PubChem CID156510811
Molecular FormulaC32H24F9N3O4
Molecular Weight685.54 g/mol
Exact Mass685.16
IUPAC Name4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILES[H]/N=C(\Cc1cc(C(F)(F)F)ncc1-c1cc(-c2ccc(C(=O)O)cc2C)cnc1OC)C[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H24F9N3O4/c1-15-5-16(29(46)47)3-4-23(15)19-9-24(28(48-2)44-13-19)25-14-43-27(32(39,40)41)10-17(25)8-22(42)12-26(45)18-6-20(30(33,34)35)11-21(7-18)31(36,37)38/h3-7,9-11,13-14,26,42,45H,8,12H2,1-2H3,(H,46,47)/b42-22+/t26-/m0/s1
InChIKeyNJSZDYRANKTYPO-FUKFMGBISA-N
XLogP8.57
TPSA116.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.54
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 156510811) is 4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is [H]/N=C(\Cc1cc(C(F)(F)F)ncc1-c1cc(-c2ccc(C(=O)O)cc2C)cnc1OC)C[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is NJSZDYRANKTYPO-FUKFMGBISA-N. The full InChI is InChI=1S/C32H24F9N3O4/c1-15-5-16(29(46)47)3-4-23(15)19-9-24(28(48-2)44-13-19)25-14-43-27(32(39,40)41)10-17(25)8-22(42)12-26(45)18-6-20(30(33,34)35)11-21(7-18)31(36,37)38/h3-7,9-11,13-14,26,42,45H,8,12H2,1-2H3,(H,46,47)/b42-22+/t26-/m0/s1.
What are the key properties of 4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 685.54 g/mol, XLogP of 8.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 156510811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).