3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid

C25H22ClF3N2O4 — CID 25158742

IUPAC3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
SMILESCc1cc(C(F)(F)F)ncc1-c1cc(C(=O)N(C)c2c(C)cccc2OCCC(=O)O)ccc1Cl
InChIInChI=1S/C25H22ClF3N2O4/c1-14-5-4-6-20(35-10-9-22(32)33)23(14)31(3)24(34)16-7-8-19(26)17(12-16)18-13-30-21(11-15(18)2)25(27,28)29/h4-8,11-13H,9-10H2,1-3H3,(H,32,33)
InChIKeyTVTIHVHWDPFBMG-UHFFFAOYSA-N
MW506.91 g/mol
LogP6.17
Rot. Bonds7

About 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid

3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid (PubChem CID 25158742) has the molecular formula C25H22ClF3N2O4 and a molecular weight of 506.91 g/mol. Its IUPAC name is 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
PubChem CID25158742
Molecular FormulaC25H22ClF3N2O4
Molecular Weight506.91 g/mol
Exact Mass506.12
IUPAC Name3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
SMILESCc1cc(C(F)(F)F)ncc1-c1cc(C(=O)N(C)c2c(C)cccc2OCCC(=O)O)ccc1Cl
InChIInChI=1S/C25H22ClF3N2O4/c1-14-5-4-6-20(35-10-9-22(32)33)23(14)31(3)24(34)16-7-8-19(26)17(12-16)18-13-30-21(11-15(18)2)25(27,28)29/h4-8,11-13H,9-10H2,1-3H3,(H,32,33)
InChIKeyTVTIHVHWDPFBMG-UHFFFAOYSA-N
XLogP6.17
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.91
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid?
The IUPAC name of 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid (CID 25158742) is 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid?
The canonical SMILES for 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid is Cc1cc(C(F)(F)F)ncc1-c1cc(C(=O)N(C)c2c(C)cccc2OCCC(=O)O)ccc1Cl.
What is the InChIKey of 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid?
The InChIKey is TVTIHVHWDPFBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O4/c1-14-5-4-6-20(35-10-9-22(32)33)23(14)31(3)24(34)16-7-8-19(26)17(12-16)18-13-30-21(11-15(18)2)25(27,28)29/h4-8,11-13H,9-10H2,1-3H3,(H,32,33).
What are the key properties of 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid?
3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid has a molecular weight of 506.91 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid is sourced from PubChem (CID 25158742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).