4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

C33H27F3N2O7 — CID 22956808

IUPAC4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(C(C)(c2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C33H27F3N2O7/c1-18-4-10-22(11-5-18)45-23-12-8-21(9-13-23)38-29(40)27-17-20(7-15-25(27)31(43)44)32(2,33(34,35)36)19-6-14-24(30(41)42)26(16-19)28(39)37-3/h4-17H,1-3H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)
InChIKeyIUZAPEYBUUDLBF-UHFFFAOYSA-N
MW620.58 g/mol
LogP6.66
Rot. Bonds9

About 4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (PubChem CID 22956808) has the molecular formula C33H27F3N2O7 and a molecular weight of 620.58 g/mol. Its IUPAC name is 4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
PubChem CID22956808
Molecular FormulaC33H27F3N2O7
Molecular Weight620.58 g/mol
Exact Mass620.18
IUPAC Name4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(C(C)(c2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C33H27F3N2O7/c1-18-4-10-22(11-5-18)45-23-12-8-21(9-13-23)38-29(40)27-17-20(7-15-25(27)31(43)44)32(2,33(34,35)36)19-6-14-24(30(41)42)26(16-19)28(39)37-3/h4-17H,1-3H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)
InChIKeyIUZAPEYBUUDLBF-UHFFFAOYSA-N
XLogP6.66
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.58
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The IUPAC name of 4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (CID 22956808) is 4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1cc(C(C)(c2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)c2)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The InChIKey is IUZAPEYBUUDLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N2O7/c1-18-4-10-22(11-5-18)45-23-12-8-21(9-13-23)38-29(40)27-17-20(7-15-25(27)31(43)44)32(2,33(34,35)36)19-6-14-24(30(41)42)26(16-19)28(39)37-3/h4-17H,1-3H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44).
What are the key properties of 4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 620.58 g/mol, XLogP of 6.66, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 22956808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).