4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide

C28H23ClF3N5O3 — CID 44565731

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cc1
InChIInChI=1S/C28H23ClF3N5O3/c1-37(2)20-8-3-17(4-9-20)34-26(38)25-16-22(13-14-33-25)40-21-10-5-18(6-11-21)35-27(39)36-19-7-12-24(29)23(15-19)28(30,31)32/h3-16H,1-2H3,(H,34,38)(H2,35,36,39)
InChIKeyNNTFXEFBXICKQK-UHFFFAOYSA-N
MW569.97 g/mol
LogP7.51
Rot. Bonds7

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide (PubChem CID 44565731) has the molecular formula C28H23ClF3N5O3 and a molecular weight of 569.97 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
PubChem CID44565731
Molecular FormulaC28H23ClF3N5O3
Molecular Weight569.97 g/mol
Exact Mass569.14
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cc1
InChIInChI=1S/C28H23ClF3N5O3/c1-37(2)20-8-3-17(4-9-20)34-26(38)25-16-22(13-14-33-25)40-21-10-5-18(6-11-21)35-27(39)36-19-7-12-24(29)23(15-19)28(30,31)32/h3-16H,1-2H3,(H,34,38)(H2,35,36,39)
InChIKeyNNTFXEFBXICKQK-UHFFFAOYSA-N
XLogP7.51
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.97
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide with MolForge

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Related Compounds

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US9029401, 2278 (t-CUPM)
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5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxy-N-methylpyridine-2-carboxamide
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4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxy-N,N-diethylpyridine-2-carboxamide
CID 60196844
9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
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N-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 71682500
Sorafenib derivative, 16
CID 70701955
Sorafenib derivative, 17
CID 70701956

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide (CID 44565731) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide is CN(C)c1ccc(NC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cc1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide?
The InChIKey is NNTFXEFBXICKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N5O3/c1-37(2)20-8-3-17(4-9-20)34-26(38)25-16-22(13-14-33-25)40-21-10-5-18(6-11-21)35-27(39)36-19-7-12-24(29)23(15-19)28(30,31)32/h3-16H,1-2H3,(H,34,38)(H2,35,36,39).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide has a molecular weight of 569.97 g/mol, XLogP of 7.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 44565731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).