3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid

C28H19F4NO4 — CID 10075023

IUPAC3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid
SMILESNC(=O)c1cc(C(=O)O)cc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)c1
InChIInChI=1S/C28H19F4NO4/c29-21-8-5-16(6-9-21)15-37-25-10-7-20(28(30,31)32)14-24(25)23-4-2-1-3-22(23)17-11-18(26(33)34)13-19(12-17)27(35)36/h1-14H,15H2,(H2,33,34)(H,35,36)
InChIKeyRPIFHAIZDHLRPI-UHFFFAOYSA-N
MW509.46 g/mol
LogP6.55
Rot. Bonds7

About 3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid

3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid (PubChem CID 10075023) has the molecular formula C28H19F4NO4 and a molecular weight of 509.46 g/mol. Its IUPAC name is 3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid
PubChem CID10075023
Molecular FormulaC28H19F4NO4
Molecular Weight509.46 g/mol
Exact Mass509.13
IUPAC Name3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid
SMILESNC(=O)c1cc(C(=O)O)cc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)c1
InChIInChI=1S/C28H19F4NO4/c29-21-8-5-16(6-9-21)15-37-25-10-7-20(28(30,31)32)14-24(25)23-4-2-1-3-22(23)17-11-18(26(33)34)13-19(12-17)27(35)36/h1-14H,15H2,(H2,33,34)(H,35,36)
InChIKeyRPIFHAIZDHLRPI-UHFFFAOYSA-N
XLogP6.55
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid?
The IUPAC name of 3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid (CID 10075023) is 3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid?
The canonical SMILES for 3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid is NC(=O)c1cc(C(=O)O)cc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)c1.
What is the InChIKey of 3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid?
The InChIKey is RPIFHAIZDHLRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F4NO4/c29-21-8-5-16(6-9-21)15-37-25-10-7-20(28(30,31)32)14-24(25)23-4-2-1-3-22(23)17-11-18(26(33)34)13-19(12-17)27(35)36/h1-14H,15H2,(H2,33,34)(H,35,36).
What are the key properties of 3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid?
3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid has a molecular weight of 509.46 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid is sourced from PubChem (CID 10075023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).