4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid

C36H35F3N2O4 — CID 10153330

IUPAC4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid
SMILESCOC(CNCCc1cc(CCNC(=O)CC2c3ccccc3-c3ccccc32)ccc1C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C36H35F3N2O4/c1-45-33(25-7-6-8-26(20-25)36(37,38)39)22-40-17-16-24-19-23(13-14-27(24)35(43)44)15-18-41-34(42)21-32-30-11-4-2-9-28(30)29-10-3-5-12-31(29)32/h2-14,19-20,32-33,40H,15-18,21-22H2,1H3,(H,41,42)(H,43,44)
InChIKeyBOOCNAZUXKGKHT-UHFFFAOYSA-N
MW616.68 g/mol
LogP6.78
Rot. Bonds13

About 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid

4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid (PubChem CID 10153330) has the molecular formula C36H35F3N2O4 and a molecular weight of 616.68 g/mol. Its IUPAC name is 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid
PubChem CID10153330
Molecular FormulaC36H35F3N2O4
Molecular Weight616.68 g/mol
Exact Mass616.25
IUPAC Name4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid
SMILESCOC(CNCCc1cc(CCNC(=O)CC2c3ccccc3-c3ccccc32)ccc1C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C36H35F3N2O4/c1-45-33(25-7-6-8-26(20-25)36(37,38)39)22-40-17-16-24-19-23(13-14-27(24)35(43)44)15-18-41-34(42)21-32-30-11-4-2-9-28(30)29-10-3-5-12-31(29)32/h2-14,19-20,32-33,40H,15-18,21-22H2,1H3,(H,41,42)(H,43,44)
InChIKeyBOOCNAZUXKGKHT-UHFFFAOYSA-N
XLogP6.78
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid (CID 10153330) is 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid is COC(CNCCc1cc(CCNC(=O)CC2c3ccccc3-c3ccccc32)ccc1C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid?
The InChIKey is BOOCNAZUXKGKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N2O4/c1-45-33(25-7-6-8-26(20-25)36(37,38)39)22-40-17-16-24-19-23(13-14-27(24)35(43)44)15-18-41-34(42)21-32-30-11-4-2-9-28(30)29-10-3-5-12-31(29)32/h2-14,19-20,32-33,40H,15-18,21-22H2,1H3,(H,41,42)(H,43,44).
What are the key properties of 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid?
4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid has a molecular weight of 616.68 g/mol, XLogP of 6.78, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]-2-[2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 10153330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).