4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid

C25H22ClF3N4O6 — CID 70701955

IUPAC4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OCCCC(=O)O)cc2)ccn1
InChIInChI=1S/C25H22ClF3N4O6/c1-30-23(36)20-11-16(8-9-31-20)39-15-6-4-14(5-7-15)32-24(37)33-19-12-17(25(27,28)29)18(26)13-21(19)38-10-2-3-22(34)35/h4-9,11-13H,2-3,10H2,1H3,(H,30,36)(H,34,35)(H2,32,33,37)
InChIKeyPNEOMQHMTTZCGK-UHFFFAOYSA-N
MW566.92 g/mol
LogP5.79
Rot. Bonds10

About 4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid

4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 70701955) has the molecular formula C25H22ClF3N4O6 and a molecular weight of 566.92 g/mol. Its IUPAC name is 4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid
PubChem CID70701955
Molecular FormulaC25H22ClF3N4O6
Molecular Weight566.92 g/mol
Exact Mass566.12
IUPAC Name4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OCCCC(=O)O)cc2)ccn1
InChIInChI=1S/C25H22ClF3N4O6/c1-30-23(36)20-11-16(8-9-31-20)39-15-6-4-14(5-7-15)32-24(37)33-19-12-17(25(27,28)29)18(26)13-21(19)38-10-2-3-22(34)35/h4-9,11-13H,2-3,10H2,1H3,(H,30,36)(H,34,35)(H2,32,33,37)
InChIKeyPNEOMQHMTTZCGK-UHFFFAOYSA-N
XLogP5.79
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.92
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-methyl-4-(4-(3-(3-(trifluoromethyl)phenyl)ureido)phenoxy)picolinamide
CID 49830591
US9029401, 2278 (t-CUPM)
CID 60150671
5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxy-N-methylpyridine-2-carboxamide
CID 60196737
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxy-N,N-diethylpyridine-2-carboxamide
CID 60196844
Sorafenib derivative, 17
CID 70701956
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxy-N,N-dimethylpyridine-2-carboxamide
CID 71682347
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 9869078
4-(4-(3-(2-methoxy-5-(trifluoromethyl)phenyl)ureido)phenoxy)-N-methylpicolinamide
CID 10127660

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of 4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid (CID 70701955) is 4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OCCCC(=O)O)cc2)ccn1.
What is the InChIKey of 4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is PNEOMQHMTTZCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O6/c1-30-23(36)20-11-16(8-9-31-20)39-15-6-4-14(5-7-15)32-24(37)33-19-12-17(25(27,28)29)18(26)13-21(19)38-10-2-3-22(34)35/h4-9,11-13H,2-3,10H2,1H3,(H,30,36)(H,34,35)(H2,32,33,37).
What are the key properties of 4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid?
4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 566.92 g/mol, XLogP of 5.79, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 70701955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).