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

C29H23ClF3N3O4 — CID 71059999

IUPAC3-[[5-[5-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C29H23ClF3N3O4/c30-22-8-4-20(25(15-22)21-7-11-26(36-17-21)28(39)34-13-12-27(37)38)16-35-23-9-5-18(6-10-23)19-2-1-3-24(14-19)40-29(31,32)33/h1-11,14-15,17,35H,12-13,16H2,(H,34,39)(H,37,38)
InChIKeyDQZSQLZSJDOIRJ-UHFFFAOYSA-N
MW569.97 g/mol
LogP6.78
Rot. Bonds10

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

3-[[5-[5-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71059999) has the molecular formula C29H23ClF3N3O4 and a molecular weight of 569.97 g/mol. Its IUPAC name is 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[5-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71059999
Molecular FormulaC29H23ClF3N3O4
Molecular Weight569.97 g/mol
Exact Mass569.13
IUPAC Name3-[[5-[5-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C29H23ClF3N3O4/c30-22-8-4-20(25(15-22)21-7-11-26(36-17-21)28(39)34-13-12-27(37)38)16-35-23-9-5-18(6-10-23)19-2-1-3-24(14-19)40-29(31,32)33/h1-11,14-15,17,35H,12-13,16H2,(H,34,39)(H,37,38)
InChIKeyDQZSQLZSJDOIRJ-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

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

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Related Compounds

4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(pyridin-2-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 168275408
(3S)-3-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 60141088
(3S)-3-[[6-(4-chloro-2-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 68294861
3-[[5-[5-Chloro-2-[[4-[3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71059829
3-[[5-[5-Chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71059927
3-(5-(2-(((2',4'-Dichloro-[1,1'-biphenyl]-4-yl)amino)methyl)-4-methoxyphenyl)picolinamido)propanoic acid
CID 71060029
3-[[5-[5-Chloro-2-[[4-(3,5-difluorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060033
3-[[5-[5-Chloro-2-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060042
3-[[5-[5-Chloro-2-[[4-[2-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060079
3-[[5-[5-Chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060094
3-[[5-[5-Chloro-2-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060095
3-[[5-[5-Chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060096

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71059999) is 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)cn1.
What is the InChIKey of 3-[[5-[5-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is DQZSQLZSJDOIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O4/c30-22-8-4-20(25(15-22)21-7-11-26(36-17-21)28(39)34-13-12-27(37)38)16-35-23-9-5-18(6-10-23)19-2-1-3-24(14-19)40-29(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-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[5-chloro-2-[[4-[3-(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-[3-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71059999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).