2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide

C21H13ClF4N4O4 — CID 141458307

IUPAC2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide
SMILESNC(=O)C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChIInChI=1S/C21H13ClF4N4O4/c22-14-3-1-10(7-13(14)21(24,25)26)29-20(33)30-16-4-2-11(8-15(16)23)34-12-5-6-28-17(9-12)18(31)19(27)32/h1-9H,(H2,27,32)(H2,29,30,33)
InChIKeyISMSFIPVCQHPFG-UHFFFAOYSA-N
MW496.80 g/mol
LogP5.00
Rot. Bonds6

About 2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide

2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide (PubChem CID 141458307) has the molecular formula C21H13ClF4N4O4 and a molecular weight of 496.80 g/mol. Its IUPAC name is 2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide
PubChem CID141458307
Molecular FormulaC21H13ClF4N4O4
Molecular Weight496.80 g/mol
Exact Mass496.06
IUPAC Name2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide
SMILESNC(=O)C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChIInChI=1S/C21H13ClF4N4O4/c22-14-3-1-10(7-13(14)21(24,25)26)29-20(33)30-16-4-2-11(8-15(16)23)34-12-5-6-28-17(9-12)18(31)19(27)32/h1-9H,(H2,27,32)(H2,29,30,33)
InChIKeyISMSFIPVCQHPFG-UHFFFAOYSA-N
XLogP5.00
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.80
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide;trifluoromethanesulfonic acid
CID 71511492
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N,N-diethylpyridine-2-carboxamide
CID 123438277
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate
CID 91810343
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]phenoxy]-N-methylpyridine-2-carboxamide
CID 125337923
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;pentane
CID 144702966
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 71467834
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-3-methylpyridine-2-carboxamide
CID 68810251
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-imidazol-5-yl)-4-pyridinyl]oxy]phenyl]urea
CID 71467835
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
(4-methylphenyl)methyl N-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carbonyl]amino]ethyl]-N-methylcarbamate
CID 167261940
1-[4-[[2-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 86566353
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide?
The IUPAC name of 2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide (CID 141458307) is 2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide.
What is the SMILES notation for 2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide?
The canonical SMILES for 2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide is NC(=O)C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.
What is the InChIKey of 2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide?
The InChIKey is ISMSFIPVCQHPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N4O4/c22-14-3-1-10(7-13(14)21(24,25)26)29-20(33)30-16-4-2-11(8-15(16)23)34-12-5-6-28-17(9-12)18(31)19(27)32/h1-9H,(H2,27,32)(H2,29,30,33).
What are the key properties of 2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide?
2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide has a molecular weight of 496.80 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide is sourced from PubChem (CID 141458307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).