4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C21H15ClF3N3O2 — CID 11633444

IUPAC4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1OCCN2c1ncccc1Cl
InChIInChI=1S/C21H15ClF3N3O2/c22-16-7-3-9-26-19(16)28-10-11-30-18-15(6-2-8-17(18)28)20(29)27-14-5-1-4-13(12-14)21(23,24)25/h1-9,12H,10-11H2,(H,27,29)
InChIKeyANRKNSVUNGMUDK-UHFFFAOYSA-N
MW433.82 g/mol
LogP5.54
Rot. Bonds3

About 4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 11633444) has the molecular formula C21H15ClF3N3O2 and a molecular weight of 433.82 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID11633444
Molecular FormulaC21H15ClF3N3O2
Molecular Weight433.82 g/mol
Exact Mass433.08
IUPAC Name4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1OCCN2c1ncccc1Cl
InChIInChI=1S/C21H15ClF3N3O2/c22-16-7-3-9-26-19(16)28-10-11-30-18-15(6-2-8-17(18)28)20(29)27-14-5-1-4-13(12-14)21(23,24)25/h1-9,12H,10-11H2,(H,27,29)
InChIKeyANRKNSVUNGMUDK-UHFFFAOYSA-N
XLogP5.54
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.82
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 11633444) is 4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1OCCN2c1ncccc1Cl.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is ANRKNSVUNGMUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O2/c22-16-7-3-9-26-19(16)28-10-11-30-18-15(6-2-8-17(18)28)20(29)27-14-5-1-4-13(12-14)21(23,24)25/h1-9,12H,10-11H2,(H,27,29).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 433.82 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 11633444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).