4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide

C25H25F3N4O3 — CID 58674619

IUPAC4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3cc(CCN)cc(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C25H25F3N4O3/c1-30-24(34)22-15-21(8-10-31-22)35-20-4-2-3-16(13-20)5-6-23(33)32-19-12-17(7-9-29)11-18(14-19)25(26,27)28/h2-4,8,10-15H,5-7,9,29H2,1H3,(H,30,34)(H,32,33)
InChIKeyBLNNWXBHLBVSJX-UHFFFAOYSA-N
MW486.49 g/mol
LogP4.32
Rot. Bonds9

About 4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 58674619) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID58674619
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3cc(CCN)cc(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C25H25F3N4O3/c1-30-24(34)22-15-21(8-10-31-22)35-20-4-2-3-16(13-20)5-6-23(33)32-19-12-17(7-9-29)11-18(14-19)25(26,27)28/h2-4,8,10-15H,5-7,9,29H2,1H3,(H,30,34)(H,32,33)
InChIKeyBLNNWXBHLBVSJX-UHFFFAOYSA-N
XLogP4.32
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 58674619) is 4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3cc(CCN)cc(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is BLNNWXBHLBVSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-30-24(34)22-15-21(8-10-31-22)35-20-4-2-3-16(13-20)5-6-23(33)32-19-12-17(7-9-29)11-18(14-19)25(26,27)28/h2-4,8,10-15H,5-7,9,29H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 486.49 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 58674619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).