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

C26H25ClF3N5O4 — CID 10128955

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H25ClF3N5O4/c27-22-6-3-18(15-21(22)26(28,29)30)34-25(37)33-17-1-4-19(5-2-17)39-20-7-8-31-23(16-20)24(36)32-9-10-35-11-13-38-14-12-35/h1-8,15-16H,9-14H2,(H,32,36)(H2,33,34,37)
InChIKeyAUTBEBGXOWIDJI-UHFFFAOYSA-N
MW563.96 g/mol
LogP5.25
Rot. Bonds8

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

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (PubChem CID 10128955) has the molecular formula C26H25ClF3N5O4 and a molecular weight of 563.96 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
PubChem CID10128955
Molecular FormulaC26H25ClF3N5O4
Molecular Weight563.96 g/mol
Exact Mass563.15
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H25ClF3N5O4/c27-22-6-3-18(15-21(22)26(28,29)30)34-25(37)33-17-1-4-19(5-2-17)39-20-7-8-31-23(16-20)24(36)32-9-10-35-11-13-38-14-12-35/h1-8,15-16H,9-14H2,(H,32,36)(H2,33,34,37)
InChIKeyAUTBEBGXOWIDJI-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 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (CID 10128955) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is O=C(Nc1ccc(Oc2ccnc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
The InChIKey is AUTBEBGXOWIDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O4/c27-22-6-3-18(15-21(22)26(28,29)30)34-25(37)33-17-1-4-19(5-2-17)39-20-7-8-31-23(16-20)24(36)32-9-10-35-11-13-38-14-12-35/h1-8,15-16H,9-14H2,(H,32,36)(H2,33,34,37).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-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 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 10128955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).