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

C26H25ClF3N5O4 — CID 10312001

IUPAC5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2cncc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H25ClF3N5O4/c27-23-6-3-19(14-22(23)26(28,29)30)34-25(37)33-18-1-4-20(5-2-18)39-21-13-17(15-31-16-21)24(36)32-7-8-35-9-11-38-12-10-35/h1-6,13-16H,7-12H2,(H,32,36)(H2,33,34,37)
InChIKeyKXIFYAXVDDAFBG-UHFFFAOYSA-N
MW563.96 g/mol
LogP5.25
Rot. Bonds8

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

5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide (PubChem CID 10312001) has the molecular formula C26H25ClF3N5O4 and a molecular weight of 563.96 g/mol. Its IUPAC name is 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
PubChem CID10312001
Molecular FormulaC26H25ClF3N5O4
Molecular Weight563.96 g/mol
Exact Mass563.15
IUPAC Name5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2cncc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H25ClF3N5O4/c27-23-6-3-19(14-22(23)26(28,29)30)34-25(37)33-18-1-4-20(5-2-18)39-21-13-17(15-31-16-21)24(36)32-7-8-35-9-11-38-12-10-35/h1-6,13-16H,7-12H2,(H,32,36)(H2,33,34,37)
InChIKeyKXIFYAXVDDAFBG-UHFFFAOYSA-N
XLogP5.25
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.96
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
The IUPAC name of 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide (CID 10312001) is 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide is O=C(Nc1ccc(Oc2cncc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
The InChIKey is KXIFYAXVDDAFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O4/c27-23-6-3-19(14-22(23)26(28,29)30)34-25(37)33-18-1-4-20(5-2-18)39-21-13-17(15-31-16-21)24(36)32-7-8-35-9-11-38-12-10-35/h1-6,13-16H,7-12H2,(H,32,36)(H2,33,34,37).
What are the key properties of 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide has a molecular weight of 563.96 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 10312001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).