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

C21H15ClF3N3O3 — CID 11532476

IUPAC4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc2c1OCCN2c1ncccc1Cl
InChIInChI=1S/C21H15ClF3N3O3/c22-16-4-2-10-26-19(16)28-11-12-30-18-15(3-1-5-17(18)28)20(29)27-13-6-8-14(9-7-13)31-21(23,24)25/h1-10H,11-12H2,(H,27,29)
InChIKeyDVLDTUPGBCHDQA-UHFFFAOYSA-N
MW449.82 g/mol
LogP5.42
Rot. Bonds4

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

4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 11532476) has the molecular formula C21H15ClF3N3O3 and a molecular weight of 449.82 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID11532476
Molecular FormulaC21H15ClF3N3O3
Molecular Weight449.82 g/mol
Exact Mass449.08
IUPAC Name4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc2c1OCCN2c1ncccc1Cl
InChIInChI=1S/C21H15ClF3N3O3/c22-16-4-2-10-26-19(16)28-11-12-30-18-15(3-1-5-17(18)28)20(29)27-13-6-8-14(9-7-13)31-21(23,24)25/h1-10H,11-12H2,(H,27,29)
InChIKeyDVLDTUPGBCHDQA-UHFFFAOYSA-N
XLogP5.42
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.82
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 11532476) is 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc2c1OCCN2c1ncccc1Cl.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is DVLDTUPGBCHDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O3/c22-16-4-2-10-26-19(16)28-11-12-30-18-15(3-1-5-17(18)28)20(29)27-13-6-8-14(9-7-13)31-21(23,24)25/h1-10H,11-12H2,(H,27,29).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 449.82 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 11532476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).