3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

C29H23ClF3N3O3 — CID 71059829

IUPAC3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C29H23ClF3N3O3/c30-23-8-4-20(25(15-23)21-7-11-26(36-17-21)28(39)34-13-12-27(37)38)16-35-24-9-5-18(6-10-24)19-2-1-3-22(14-19)29(31,32)33/h1-11,14-15,17,35H,12-13,16H2,(H,34,39)(H,37,38)
InChIKeySTUDEUUMPSTVSV-UHFFFAOYSA-N
MW553.97 g/mol
LogP6.90
Rot. Bonds9

About 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71059829) has the molecular formula C29H23ClF3N3O3 and a molecular weight of 553.97 g/mol. Its IUPAC name is 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71059829
Molecular FormulaC29H23ClF3N3O3
Molecular Weight553.97 g/mol
Exact Mass553.14
IUPAC Name3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C29H23ClF3N3O3/c30-23-8-4-20(25(15-23)21-7-11-26(36-17-21)28(39)34-13-12-27(37)38)16-35-24-9-5-18(6-10-24)19-2-1-3-22(14-19)29(31,32)33/h1-11,14-15,17,35H,12-13,16H2,(H,34,39)(H,37,38)
InChIKeySTUDEUUMPSTVSV-UHFFFAOYSA-N
XLogP6.90
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.97
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71059829) is 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cn1.
What is the InChIKey of 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is STUDEUUMPSTVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O3/c30-23-8-4-20(25(15-23)21-7-11-26(36-17-21)28(39)34-13-12-27(37)38)16-35-24-9-5-18(6-10-24)19-2-1-3-22(14-19)29(31,32)33/h1-11,14-15,17,35H,12-13,16H2,(H,34,39)(H,37,38).
What are the key properties of 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 553.97 g/mol, XLogP of 6.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71059829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).