N-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

C25H20F4N4O4 — CID 162569637

IUPACN-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESO=C(/C=N/Cc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)cc1F)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H20F4N4O4/c26-21-11-18(36-19-8-9-31-22(12-19)33-24(35)15-4-5-15)7-6-16(21)13-30-14-23(34)32-17-2-1-3-20(10-17)37-25(27,28)29/h1-3,6-12,14-15H,4-5,13H2,(H,32,34)(H,31,33,35)/b30-14+
InChIKeyDOOFYNKHHAQAEU-AMVVHIIESA-N
MW516.45 g/mol
LogP5.47
Rot. Bonds9

About N-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 162569637) has the molecular formula C25H20F4N4O4 and a molecular weight of 516.45 g/mol. Its IUPAC name is N-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID162569637
Molecular FormulaC25H20F4N4O4
Molecular Weight516.45 g/mol
Exact Mass516.14
IUPAC NameN-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESO=C(/C=N/Cc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)cc1F)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H20F4N4O4/c26-21-11-18(36-19-8-9-31-22(12-19)33-24(35)15-4-5-15)7-6-16(21)13-30-14-23(34)32-17-2-1-3-20(10-17)37-25(27,28)29/h1-3,6-12,14-15H,4-5,13H2,(H,32,34)(H,31,33,35)/b30-14+
InChIKeyDOOFYNKHHAQAEU-AMVVHIIESA-N
XLogP5.47
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-fluoro-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233838
N-[4-[2-fluoro-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233904
N-[4-[3-fluoro-4-[3-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 147855444
N-[4-[4-[[3-(1,1-difluoroethyl)-4-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118234021
4-amino-N-[3-(trifluoromethoxy)phenyl]cyclohexane-1-carboxamide
CID 60848453
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
N-[4-[3-fluoro-4-(methylaminomethylamino)phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 134409049
N-[4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233698
N-[4-[4-[3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 152963716
N-[4-[2-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233803
N-[4-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 158668032
4-[(3-pyridin-4-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674496

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 162569637) is N-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is O=C(/C=N/Cc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)cc1F)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is DOOFYNKHHAQAEU-AMVVHIIESA-N. The full InChI is InChI=1S/C25H20F4N4O4/c26-21-11-18(36-19-8-9-31-22(12-19)33-24(35)15-4-5-15)7-6-16(21)13-30-14-23(34)32-17-2-1-3-20(10-17)37-25(27,28)29/h1-3,6-12,14-15H,4-5,13H2,(H,32,34)(H,31,33,35)/b30-14+.
What are the key properties of N-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 516.45 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 162569637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).