5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide

C27H28F3N5O5 — CID 10311959

IUPAC5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cncc(C(=O)NCCN3CCOCC3)c2)cc1
InChIInChI=1S/C27H28F3N5O5/c1-38-24-7-2-19(27(28,29)30)15-23(24)34-26(37)33-20-3-5-21(6-4-20)40-22-14-18(16-31-17-22)25(36)32-8-9-35-10-12-39-13-11-35/h2-7,14-17H,8-13H2,1H3,(H,32,36)(H2,33,34,37)
InChIKeyXTKPQKGVQTUPNC-UHFFFAOYSA-N
MW559.55 g/mol
LogP4.61
Rot. Bonds9

About 5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide

5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide (PubChem CID 10311959) has the molecular formula C27H28F3N5O5 and a molecular weight of 559.55 g/mol. Its IUPAC name is 5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
PubChem CID10311959
Molecular FormulaC27H28F3N5O5
Molecular Weight559.55 g/mol
Exact Mass559.20
IUPAC Name5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cncc(C(=O)NCCN3CCOCC3)c2)cc1
InChIInChI=1S/C27H28F3N5O5/c1-38-24-7-2-19(27(28,29)30)15-23(24)34-26(37)33-20-3-5-21(6-4-20)40-22-14-18(16-31-17-22)25(36)32-8-9-35-10-12-39-13-11-35/h2-7,14-17H,8-13H2,1H3,(H,32,36)(H2,33,34,37)
InChIKeyXTKPQKGVQTUPNC-UHFFFAOYSA-N
XLogP4.61
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
The IUPAC name of 5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide (CID 10311959) is 5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cncc(C(=O)NCCN3CCOCC3)c2)cc1.
What is the InChIKey of 5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
The InChIKey is XTKPQKGVQTUPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O5/c1-38-24-7-2-19(27(28,29)30)15-23(24)34-26(37)33-20-3-5-21(6-4-20)40-22-14-18(16-31-17-22)25(36)32-8-9-35-10-12-39-13-11-35/h2-7,14-17H,8-13H2,1H3,(H,32,36)(H2,33,34,37).
What are the key properties of 5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide has a molecular weight of 559.55 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 10311959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).