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

C29H22Cl2F3N3O4 — CID 71060095

IUPAC3-[[5-[5-chloro-2-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(OC(F)(F)F)cc3)c(Cl)c2)cn1
InChIInChI=1S/C29H22Cl2F3N3O4/c30-20-5-1-18(24(13-20)19-4-10-26(37-16-19)28(40)35-12-11-27(38)39)15-36-21-6-9-23(25(31)14-21)17-2-7-22(8-3-17)41-29(32,33)34/h1-10,13-14,16,36H,11-12,15H2,(H,35,40)(H,38,39)
InChIKeyAHGWLLHNGFAMIV-UHFFFAOYSA-N
MW604.41 g/mol
LogP7.44
Rot. Bonds10

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

3-[[5-[5-chloro-2-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71060095) has the molecular formula C29H22Cl2F3N3O4 and a molecular weight of 604.41 g/mol. Its IUPAC name is 3-[[5-[5-chloro-2-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[5-chloro-2-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71060095
Molecular FormulaC29H22Cl2F3N3O4
Molecular Weight604.41 g/mol
Exact Mass603.09
IUPAC Name3-[[5-[5-chloro-2-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(OC(F)(F)F)cc3)c(Cl)c2)cn1
InChIInChI=1S/C29H22Cl2F3N3O4/c30-20-5-1-18(24(13-20)19-4-10-26(37-16-19)28(40)35-12-11-27(38)39)15-36-21-6-9-23(25(31)14-21)17-2-7-22(8-3-17)41-29(32,33)34/h1-10,13-14,16,36H,11-12,15H2,(H,35,40)(H,38,39)
InChIKeyAHGWLLHNGFAMIV-UHFFFAOYSA-N
XLogP7.44
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.41
LogP ≤ 57.44
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-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[5-chloro-2-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71060095) is 3-[[5-[5-chloro-2-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[5-chloro-2-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[5-chloro-2-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(OC(F)(F)F)cc3)c(Cl)c2)cn1.
What is the InChIKey of 3-[[5-[5-chloro-2-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is AHGWLLHNGFAMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2F3N3O4/c30-20-5-1-18(24(13-20)19-4-10-26(37-16-19)28(40)35-12-11-27(38)39)15-36-21-6-9-23(25(31)14-21)17-2-7-22(8-3-17)41-29(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-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[5-chloro-2-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 604.41 g/mol, XLogP of 7.44, 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-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71060095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).