4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide

C22H18ClF3N4O3 — CID 46213002

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide
SMILES[2H]c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc(C(=O)N(C)C([2H])([2H])[2H])n1
InChIInChI=1S/C22H18ClF3N4O3/c1-30(2)20(31)19-12-16(9-10-27-19)33-15-6-3-13(4-7-15)28-21(32)29-14-5-8-18(23)17(11-14)22(24,25)26/h3-12H,1-2H3,(H2,28,29,32)/i1D3,10D
InChIKeyDZZIQQYIDWNWDQ-DGKKMPCOSA-N
MW482.88 g/mol
LogP5.89
Rot. Bonds6

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide (PubChem CID 46213002) has the molecular formula C22H18ClF3N4O3 and a molecular weight of 482.88 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide
PubChem CID46213002
Molecular FormulaC22H18ClF3N4O3
Molecular Weight482.88 g/mol
Exact Mass482.13
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide
SMILES[2H]c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc(C(=O)N(C)C([2H])([2H])[2H])n1
InChIInChI=1S/C22H18ClF3N4O3/c1-30(2)20(31)19-12-16(9-10-27-19)33-15-6-3-13(4-7-15)28-21(32)29-14-5-8-18(23)17(11-14)22(24,25)26/h3-12H,1-2H3,(H2,28,29,32)/i1D3,10D
InChIKeyDZZIQQYIDWNWDQ-DGKKMPCOSA-N
XLogP5.89
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.88
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3,5,6-trideuterio-N-(trideuteriomethyl)pyridine-2-carboxamide
CID 44815017
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801
4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 10311596
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide
CID 145477748
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(pyridine-2-carbonylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566684
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
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]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide
CID 146580274
1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 167119734

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide (CID 46213002) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide is [2H]c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc(C(=O)N(C)C([2H])([2H])[2H])n1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide?
The InChIKey is DZZIQQYIDWNWDQ-DGKKMPCOSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3/c1-30(2)20(31)19-12-16(9-10-27-19)33-15-6-3-13(4-7-15)28-21(32)29-14-5-8-18(23)17(11-14)22(24,25)26/h3-12H,1-2H3,(H2,28,29,32)/i1D3,10D.
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide has a molecular weight of 482.88 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide is sourced from PubChem (CID 46213002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).