N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide

C25H19F3N4O4 — CID 159662524

IUPACN-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Nc3c(Nc4ccc(C)c(C(F)(F)F)c4)c(=O)c3=O)cc2)ccn1
InChIInChI=1S/C25H19F3N4O4/c1-13-3-4-15(11-18(13)25(26,27)28)32-21-20(22(33)23(21)34)31-14-5-7-16(8-6-14)36-17-9-10-30-19(12-17)24(35)29-2/h3-12,31-32H,1-2H3,(H,29,35)
InChIKeyQGMMBXZOQYTGQR-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.64
Rot. Bonds7

About N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide

N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide (PubChem CID 159662524) has the molecular formula C25H19F3N4O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide
PubChem CID159662524
Molecular FormulaC25H19F3N4O4
Molecular Weight496.45 g/mol
Exact Mass496.14
IUPAC NameN-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Nc3c(Nc4ccc(C)c(C(F)(F)F)c4)c(=O)c3=O)cc2)ccn1
InChIInChI=1S/C25H19F3N4O4/c1-13-3-4-15(11-18(13)25(26,27)28)32-21-20(22(33)23(21)34)31-14-5-7-16(8-6-14)36-17-9-10-30-19(12-17)24(35)29-2/h3-12,31-32H,1-2H3,(H,29,35)
InChIKeyQGMMBXZOQYTGQR-UHFFFAOYSA-N
XLogP4.64
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 134274677
4-[4-[[2-(2-fluoro-5-methylanilino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743714
4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743717
N-methyl-4-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 142963034
ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide
CID 142815541
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
N-methyl-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 23634270
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 68784559
4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
CID 89406247

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide (CID 159662524) is N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(Nc3c(Nc4ccc(C)c(C(F)(F)F)c4)c(=O)c3=O)cc2)ccn1.
What is the InChIKey of N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide?
The InChIKey is QGMMBXZOQYTGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4/c1-13-3-4-15(11-18(13)25(26,27)28)32-21-20(22(33)23(21)34)31-14-5-7-16(8-6-14)36-17-9-10-30-19(12-17)24(35)29-2/h3-12,31-32H,1-2H3,(H,29,35).
What are the key properties of N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide?
N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide has a molecular weight of 496.45 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 159662524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).