carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate

C27H19F3N6O6 — CID 90869605

IUPACcarbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
SMILESNC(=O)OC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3NC(=O)c3ccncc3)cc2)ccn1
InChIInChI=1S/C27H19F3N6O6/c28-27(29,30)16-1-6-20(35-23(37)15-7-10-32-11-8-15)21(13-16)36-26(40)34-17-2-4-18(5-3-17)41-19-9-12-33-22(14-19)24(38)42-25(31)39/h1-14H,(H2,31,39)(H,35,37)(H2,34,36,40)
InChIKeyHQUWROQPFHPJCX-UHFFFAOYSA-N
MW580.48 g/mol
LogP5.42
Rot. Bonds7

About carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate

carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate (PubChem CID 90869605) has the molecular formula C27H19F3N6O6 and a molecular weight of 580.48 g/mol. Its IUPAC name is carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namecarbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
PubChem CID90869605
Molecular FormulaC27H19F3N6O6
Molecular Weight580.48 g/mol
Exact Mass580.13
IUPAC Namecarbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
SMILESNC(=O)OC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3NC(=O)c3ccncc3)cc2)ccn1
InChIInChI=1S/C27H19F3N6O6/c28-27(29,30)16-1-6-20(35-23(37)15-7-10-32-11-8-15)21(13-16)36-26(40)34-17-2-4-18(5-3-17)41-19-9-12-33-22(14-19)24(38)42-25(31)39/h1-14H,(H2,31,39)(H,35,37)(H2,34,36,40)
InChIKeyHQUWROQPFHPJCX-UHFFFAOYSA-N
XLogP5.42
TPSA174.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.48
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate with MolForge

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Related Compounds

carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 91515123
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
4-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919812
4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate
CID 158214169
carbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 91001608
carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 90766752
carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 91085989
N-methyl-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 11540549
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
N-methyl-4-[4-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919791
4-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 141350535
carbamoyl 4-(4-aminophenoxy)pyridine-2-carboxylate
CID 90856634

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?
The IUPAC name of carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate (CID 90869605) is carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate.
What is the SMILES notation for carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?
The canonical SMILES for carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate is NC(=O)OC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3NC(=O)c3ccncc3)cc2)ccn1.
What is the InChIKey of carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?
The InChIKey is HQUWROQPFHPJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6O6/c28-27(29,30)16-1-6-20(35-23(37)15-7-10-32-11-8-15)21(13-16)36-26(40)34-17-2-4-18(5-3-17)41-19-9-12-33-22(14-19)24(38)42-25(31)39/h1-14H,(H2,31,39)(H,35,37)(H2,34,36,40).
What are the key properties of carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?
carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate has a molecular weight of 580.48 g/mol, XLogP of 5.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 90869605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).