4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide

C20H16ClF3N6O4 — CID 25165140

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide
SMILESCCONC(=O)c1ncnc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C20H16ClF3N6O4/c1-2-33-30-17(31)16-25-10-26-19(29-16)34-13-6-3-11(4-7-13)27-18(32)28-12-5-8-15(21)14(9-12)20(22,23)24/h3-10H,2H2,1H3,(H,30,31)(H2,27,28,32)
InChIKeyPIVUQKMVAQHRFM-UHFFFAOYSA-N
MW496.83 g/mol
LogP4.66
Rot. Bonds7

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide (PubChem CID 25165140) has the molecular formula C20H16ClF3N6O4 and a molecular weight of 496.83 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide
PubChem CID25165140
Molecular FormulaC20H16ClF3N6O4
Molecular Weight496.83 g/mol
Exact Mass496.09
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide
SMILESCCONC(=O)c1ncnc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C20H16ClF3N6O4/c1-2-33-30-17(31)16-25-10-26-19(29-16)34-13-6-3-11(4-7-13)27-18(32)28-12-5-8-15(21)14(9-12)20(22,23)24/h3-10H,2H2,1H3,(H,30,31)(H2,27,28,32)
InChIKeyPIVUQKMVAQHRFM-UHFFFAOYSA-N
XLogP4.66
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.83
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
1-[4-(4-chloropyrimidin-2-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91587376
6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-N-ethoxypyrimidine-4-carboxamide
CID 25164936
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 167119734
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[7-(2-ethoxyethoxy)quinazolin-4-yl]oxyphenyl]urea
CID 57329160
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3,5,6-trideuterio-N-(trideuteriomethyl)pyridine-2-carboxamide
CID 44815017
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide
CID 162550340
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide (CID 25165140) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide is CCONC(=O)c1ncnc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide?
The InChIKey is PIVUQKMVAQHRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6O4/c1-2-33-30-17(31)16-25-10-26-19(29-16)34-13-6-3-11(4-7-13)27-18(32)28-12-5-8-15(21)14(9-12)20(22,23)24/h3-10H,2H2,1H3,(H,30,31)(H2,27,28,32).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide has a molecular weight of 496.83 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 25165140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).