4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid

C28H21F3N2O3 — CID 139944004

IUPAC4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C28H21F3N2O3/c29-28(30,31)25-13-11-23(12-14-25)26(34)33(18-20-2-1-15-32-16-20)17-19-3-5-21(6-4-19)22-7-9-24(10-8-22)27(35)36/h1-16H,17-18H2,(H,35,36)
InChIKeyLNUNHDVGKWWMME-UHFFFAOYSA-N
MW490.48 g/mol
LogP6.31
Rot. Bonds7

About 4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid

4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid (PubChem CID 139944004) has the molecular formula C28H21F3N2O3 and a molecular weight of 490.48 g/mol. Its IUPAC name is 4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid
PubChem CID139944004
Molecular FormulaC28H21F3N2O3
Molecular Weight490.48 g/mol
Exact Mass490.15
IUPAC Name4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C28H21F3N2O3/c29-28(30,31)25-13-11-23(12-14-25)26(34)33(18-20-2-1-15-32-16-20)17-19-3-5-21(6-4-19)22-7-9-24(10-8-22)27(35)36/h1-16H,17-18H2,(H,35,36)
InChIKeyLNUNHDVGKWWMME-UHFFFAOYSA-N
XLogP6.31
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid (CID 139944004) is 4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid?
The InChIKey is LNUNHDVGKWWMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O3/c29-28(30,31)25-13-11-23(12-14-25)26(34)33(18-20-2-1-15-32-16-20)17-19-3-5-21(6-4-19)22-7-9-24(10-8-22)27(35)36/h1-16H,17-18H2,(H,35,36).
What are the key properties of 4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid?
4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid has a molecular weight of 490.48 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 139944004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).