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

C29H22ClF4N3O3 — CID 71060042

IUPAC3-[[5-[5-chloro-2-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(F)cc3C(F)(F)F)cc2)cn1
InChIInChI=1S/C29H22ClF4N3O3/c30-20-5-1-18(24(13-20)19-4-10-26(37-16-19)28(40)35-12-11-27(38)39)15-36-22-7-2-17(3-8-22)23-9-6-21(31)14-25(23)29(32,33)34/h1-10,13-14,16,36H,11-12,15H2,(H,35,40)(H,38,39)
InChIKeyFUEVNLAGZPBQBO-UHFFFAOYSA-N
MW571.96 g/mol
LogP7.04
Rot. Bonds9

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

3-[[5-[5-chloro-2-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71060042) has the molecular formula C29H22ClF4N3O3 and a molecular weight of 571.96 g/mol. Its IUPAC name is 3-[[5-[5-chloro-2-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[5-chloro-2-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71060042
Molecular FormulaC29H22ClF4N3O3
Molecular Weight571.96 g/mol
Exact Mass571.13
IUPAC Name3-[[5-[5-chloro-2-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(F)cc3C(F)(F)F)cc2)cn1
InChIInChI=1S/C29H22ClF4N3O3/c30-20-5-1-18(24(13-20)19-4-10-26(37-16-19)28(40)35-12-11-27(38)39)15-36-22-7-2-17(3-8-22)23-9-6-21(31)14-25(23)29(32,33)34/h1-10,13-14,16,36H,11-12,15H2,(H,35,40)(H,38,39)
InChIKeyFUEVNLAGZPBQBO-UHFFFAOYSA-N
XLogP7.04
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.96
LogP ≤ 57.04
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-[4-fluoro-2-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[5-chloro-2-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71060042) is 3-[[5-[5-chloro-2-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[5-chloro-2-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[5-chloro-2-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(F)cc3C(F)(F)F)cc2)cn1.
What is the InChIKey of 3-[[5-[5-chloro-2-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is FUEVNLAGZPBQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF4N3O3/c30-20-5-1-18(24(13-20)19-4-10-26(37-16-19)28(40)35-12-11-27(38)39)15-36-22-7-2-17(3-8-22)23-9-6-21(31)14-25(23)29(32,33)34/h1-10,13-14,16,36H,11-12,15H2,(H,35,40)(H,38,39).
What are the key properties of 3-[[5-[5-chloro-2-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[5-chloro-2-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 571.96 g/mol, XLogP of 7.04, 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-[4-fluoro-2-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71060042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).