2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid

C34H30F3N3O7 — CID 90667326

IUPAC2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1cc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)ccc1CCC(=O)OCc1ccccc1
InChIInChI=1S/C34H30F3N3O7/c35-34(36,37)27-8-4-5-9-28(27)40-33(45)39-25-14-10-22(11-15-25)18-30(41)38-26-16-12-24(29(19-26)46-21-31(42)43)13-17-32(44)47-20-23-6-2-1-3-7-23/h1-12,14-16,19H,13,17-18,20-21H2,(H,38,41)(H,42,43)(H2,39,40,45)
InChIKeyZTDIJFRWZIOLSN-UHFFFAOYSA-N
MW649.62 g/mol
LogP6.67
Rot. Bonds13

About 2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid

2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid (PubChem CID 90667326) has the molecular formula C34H30F3N3O7 and a molecular weight of 649.62 g/mol. Its IUPAC name is 2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
PubChem CID90667326
Molecular FormulaC34H30F3N3O7
Molecular Weight649.62 g/mol
Exact Mass649.20
IUPAC Name2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1cc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)ccc1CCC(=O)OCc1ccccc1
InChIInChI=1S/C34H30F3N3O7/c35-34(36,37)27-8-4-5-9-28(27)40-33(45)39-25-14-10-22(11-15-25)18-30(41)38-26-16-12-24(29(19-26)46-21-31(42)43)13-17-32(44)47-20-23-6-2-1-3-7-23/h1-12,14-16,19H,13,17-18,20-21H2,(H,38,41)(H,42,43)(H2,39,40,45)
InChIKeyZTDIJFRWZIOLSN-UHFFFAOYSA-N
XLogP6.67
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.62
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid (CID 90667326) is 2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid is O=C(O)COc1cc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)ccc1CCC(=O)OCc1ccccc1.
What is the InChIKey of 2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
The InChIKey is ZTDIJFRWZIOLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O7/c35-34(36,37)27-8-4-5-9-28(27)40-33(45)39-25-14-10-22(11-15-25)18-30(41)38-26-16-12-24(29(19-26)46-21-31(42)43)13-17-32(44)47-20-23-6-2-1-3-7-23/h1-12,14-16,19H,13,17-18,20-21H2,(H,38,41)(H,42,43)(H2,39,40,45).
What are the key properties of 2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid has a molecular weight of 649.62 g/mol, XLogP of 6.67, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 90667326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).