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

C29H23ClF3N3O4 — CID 71060079

IUPAC3-[[5-[5-chloro-2-[[4-[2-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccccc3OC(F)(F)F)cc2)cn1
InChIInChI=1S/C29H23ClF3N3O4/c30-21-9-5-19(24(15-21)20-8-12-25(36-17-20)28(39)34-14-13-27(37)38)16-35-22-10-6-18(7-11-22)23-3-1-2-4-26(23)40-29(31,32)33/h1-12,15,17,35H,13-14,16H2,(H,34,39)(H,37,38)
InChIKeyMKLWTVJSXKYKEU-UHFFFAOYSA-N
MW569.97 g/mol
LogP6.78
Rot. Bonds10

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

3-[[5-[5-chloro-2-[[4-[2-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71060079) has the molecular formula C29H23ClF3N3O4 and a molecular weight of 569.97 g/mol. Its IUPAC name is 3-[[5-[5-chloro-2-[[4-[2-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[5-chloro-2-[[4-[2-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71060079
Molecular FormulaC29H23ClF3N3O4
Molecular Weight569.97 g/mol
Exact Mass569.13
IUPAC Name3-[[5-[5-chloro-2-[[4-[2-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccccc3OC(F)(F)F)cc2)cn1
InChIInChI=1S/C29H23ClF3N3O4/c30-21-9-5-19(24(15-21)20-8-12-25(36-17-20)28(39)34-14-13-27(37)38)16-35-22-10-6-18(7-11-22)23-3-1-2-4-26(23)40-29(31,32)33/h1-12,15,17,35H,13-14,16H2,(H,34,39)(H,37,38)
InChIKeyMKLWTVJSXKYKEU-UHFFFAOYSA-N
XLogP6.78
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.97
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-chloro-2-[[4-[2-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[5-chloro-2-[[4-[2-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71060079) is 3-[[5-[5-chloro-2-[[4-[2-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[5-chloro-2-[[4-[2-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[5-chloro-2-[[4-[2-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccccc3OC(F)(F)F)cc2)cn1.
What is the InChIKey of 3-[[5-[5-chloro-2-[[4-[2-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is MKLWTVJSXKYKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O4/c30-21-9-5-19(24(15-21)20-8-12-25(36-17-20)28(39)34-14-13-27(37)38)16-35-22-10-6-18(7-11-22)23-3-1-2-4-26(23)40-29(31,32)33/h1-12,15,17,35H,13-14,16H2,(H,34,39)(H,37,38).
What are the key properties of 3-[[5-[5-chloro-2-[[4-[2-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[5-chloro-2-[[4-[2-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 569.97 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-chloro-2-[[4-[2-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71060079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).