N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide

C21H17F3N2O4 — CID 2326951

IUPACN-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H17F3N2O4/c22-21(23,24)14-5-6-17(26-7-9-29-10-8-26)16(12-14)25-19(27)15-11-13-3-1-2-4-18(13)30-20(15)28/h1-6,11-12H,7-10H2,(H,25,27)
InChIKeyKIBVUIMFYBITLY-UHFFFAOYSA-N
MW418.37 g/mol
LogP3.90
Rot. Bonds3

About N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide

N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide (PubChem CID 2326951) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
PubChem CID2326951
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC NameN-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H17F3N2O4/c22-21(23,24)14-5-6-17(26-7-9-29-10-8-26)16(12-14)25-19(27)15-11-13-3-1-2-4-18(13)30-20(15)28/h1-6,11-12H,7-10H2,(H,25,27)
InChIKeyKIBVUIMFYBITLY-UHFFFAOYSA-N
XLogP3.90
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide (CID 2326951) is N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is KIBVUIMFYBITLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4/c22-21(23,24)14-5-6-17(26-7-9-29-10-8-26)16(12-14)25-19(27)15-11-13-3-1-2-4-18(13)30-20(15)28/h1-6,11-12H,7-10H2,(H,25,27).
What are the key properties of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide?
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 418.37 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2326951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).