4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide

C25H23F3N4O3 — CID 11720013

IUPAC4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(/C=C/C(=O)Nc3cc(CCN)cc(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C25H23F3N4O3/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/h2-6,8,10-15H,7,9,29H2,1H3,(H,30,34)(H,32,33)/b6-5+
InChIKeyZBQFAFYPRMJWJQ-AATRIKPKSA-N
MW484.48 g/mol
LogP4.41
Rot. Bonds8

About 4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 11720013) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID11720013
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(/C=C/C(=O)Nc3cc(CCN)cc(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C25H23F3N4O3/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/h2-6,8,10-15H,7,9,29H2,1H3,(H,30,34)(H,32,33)/b6-5+
InChIKeyZBQFAFYPRMJWJQ-AATRIKPKSA-N
XLogP4.41
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 58674619
N-methyl-4-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenoxy]pyridine-2-carboxamide
CID 130248768
4-[3-(2-aminoethyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 59685040
3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 68686739
N-[3-amino-5-(trifluoromethyl)phenyl]-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
CID 68682781
N'-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 58968812
N'-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11408487
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide
CID 73061209
N-methyl-4-[3-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]hydrazinyl]phenoxy]pyridine-2-carboxamide
CID 11476310
4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676
4-[3-[(E)-3-(3-butylanilino)-2-methyl-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 143262898
5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 58674300

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 11720013) is 4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cccc(/C=C/C(=O)Nc3cc(CCN)cc(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is ZBQFAFYPRMJWJQ-AATRIKPKSA-N. The full InChI is InChI=1S/C25H23F3N4O3/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/h2-6,8,10-15H,7,9,29H2,1H3,(H,30,34)(H,32,33)/b6-5+.
What are the key properties of 4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 484.48 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11720013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).