4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide

C26H20F3N3O4 — CID 91294687

IUPAC4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2cccc(C=CC(=O)Nc3ccc(C#CCO)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C26H20F3N3O4/c27-26(28,29)22-15-20(8-7-19(22)4-2-12-33)32-24(34)9-6-17-3-1-5-21(13-17)36-16-18-10-11-31-23(14-18)25(30)35/h1,3,5-11,13-15,33H,12,16H2,(H2,30,35)(H,32,34)
InChIKeyMTYKGGSFDBVRFI-UHFFFAOYSA-N
MW495.46 g/mol
LogP3.77
Rot. Bonds7

About 4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide

4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide (PubChem CID 91294687) has the molecular formula C26H20F3N3O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is 4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide
PubChem CID91294687
Molecular FormulaC26H20F3N3O4
Molecular Weight495.46 g/mol
Exact Mass495.14
IUPAC Name4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2cccc(C=CC(=O)Nc3ccc(C#CCO)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C26H20F3N3O4/c27-26(28,29)22-15-20(8-7-19(22)4-2-12-33)32-24(34)9-6-17-3-1-5-21(13-17)36-16-18-10-11-31-23(14-18)25(30)35/h1,3,5-11,13-15,33H,12,16H2,(H2,30,35)(H,32,34)
InChIKeyMTYKGGSFDBVRFI-UHFFFAOYSA-N
XLogP3.77
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide
CID 91253174
4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide
CID 91430859
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]prop-2-enamide
CID 73061209
4-[[2-[4-fluoro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxymethyl]pyridine-2-carboxamide
CID 91027068
4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide
CID 143262892
4-[[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide
CID 91106579
(E)-3-(3-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 35053594
4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11720013
5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 58674300
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 55643488
3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 68682885
4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide
CID 90815080

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide (CID 91294687) is 4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide is NC(=O)c1cc(COc2cccc(C=CC(=O)Nc3ccc(C#CCO)c(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide?
The InChIKey is MTYKGGSFDBVRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4/c27-26(28,29)22-15-20(8-7-19(22)4-2-12-33)32-24(34)9-6-17-3-1-5-21(13-17)36-16-18-10-11-31-23(14-18)25(30)35/h1,3,5-11,13-15,33H,12,16H2,(H2,30,35)(H,32,34).
What are the key properties of 4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide?
4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide has a molecular weight of 495.46 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-[4-(3-hydroxyprop-1-ynyl)-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 91294687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).