methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate

C28H29F3N2O4 — CID 67153519

IUPACmethyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(CC(C)C)Oc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C28H29F3N2O4/c1-18(2)16-25(20-4-6-21(7-5-20)27(35)32-15-14-26(34)36-3)37-23-11-8-19(9-12-23)24-13-10-22(17-33-24)28(29,30)31/h4-13,17-18,25H,14-16H2,1-3H3,(H,32,35)
InChIKeyCBPBJYSCQGGTJY-UHFFFAOYSA-N
MW514.54 g/mol
LogP6.23
Rot. Bonds10

About methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate

methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate (PubChem CID 67153519) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate
PubChem CID67153519
Molecular FormulaC28H29F3N2O4
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC Namemethyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(CC(C)C)Oc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C28H29F3N2O4/c1-18(2)16-25(20-4-6-21(7-5-20)27(35)32-15-14-26(34)36-3)37-23-11-8-19(9-12-23)24-13-10-22(17-33-24)28(29,30)31/h4-13,17-18,25H,14-16H2,1-3H3,(H,32,35)
InChIKeyCBPBJYSCQGGTJY-UHFFFAOYSA-N
XLogP6.23
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[6-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]pyridine-3-carbonyl]amino]propanoate
CID 67980677
methyl 3-[[4-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate
CID 67343522
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
CID 67153562
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
CID 67341106
methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate
CID 67153609
3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 59518128
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056
methyl 3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
CID 27006966
3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid
CID 59729416
methyl 3-[[4-[1-[3-cyano-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate
CID 67153545

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate (CID 67153519) is methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(C(CC(C)C)Oc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)cc1.
What is the InChIKey of methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate?
The InChIKey is CBPBJYSCQGGTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O4/c1-18(2)16-25(20-4-6-21(7-5-20)27(35)32-15-14-26(34)36-3)37-23-11-8-19(9-12-23)24-13-10-22(17-33-24)28(29,30)31/h4-13,17-18,25H,14-16H2,1-3H3,(H,32,35).
What are the key properties of methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate?
methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate has a molecular weight of 514.54 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate is sourced from PubChem (CID 67153519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).