methyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate

C26H23ClF3N3O5 — CID 58674682

IUPACmethyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C26H23ClF3N3O5/c1-37-24(35)10-12-32-25(36)22-15-19(9-11-31-22)38-18-4-2-3-16(13-18)5-8-23(34)33-17-6-7-21(27)20(14-17)26(28,29)30/h2-4,6-7,9,11,13-15H,5,8,10,12H2,1H3,(H,32,36)(H,33,34)
InChIKeyMBKWAZIUJUGYNY-UHFFFAOYSA-N
MW549.93 g/mol
LogP5.41
Rot. Bonds10

About methyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate

methyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate (PubChem CID 58674682) has the molecular formula C26H23ClF3N3O5 and a molecular weight of 549.93 g/mol. Its IUPAC name is methyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate
PubChem CID58674682
Molecular FormulaC26H23ClF3N3O5
Molecular Weight549.93 g/mol
Exact Mass549.13
IUPAC Namemethyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C26H23ClF3N3O5/c1-37-24(35)10-12-32-25(36)22-15-19(9-11-31-22)38-18-4-2-3-16(13-18)5-8-23(34)33-17-6-7-21(27)20(14-17)26(28,29)30/h2-4,6-7,9,11,13-15H,5,8,10,12H2,1H3,(H,32,36)(H,33,34)
InChIKeyMBKWAZIUJUGYNY-UHFFFAOYSA-N
XLogP5.41
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.93
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate (CID 58674682) is methyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of methyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate?
The InChIKey is MBKWAZIUJUGYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O5/c1-37-24(35)10-12-32-25(36)22-15-19(9-11-31-22)38-18-4-2-3-16(13-18)5-8-23(34)33-17-6-7-21(27)20(14-17)26(28,29)30/h2-4,6-7,9,11,13-15H,5,8,10,12H2,1H3,(H,32,36)(H,33,34).
What are the key properties of methyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate?
methyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate has a molecular weight of 549.93 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 58674682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).