3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide

C17H13ClF3N3O3 — CID 25254410

IUPAC3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide
SMILESO=C(CCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21)Nc1cccnc1
InChIInChI=1S/C17H13ClF3N3O3/c18-10-3-4-13-12(8-10)16(17(19,20)21,27-15(26)24-13)6-5-14(25)23-11-2-1-7-22-9-11/h1-4,7-9H,5-6H2,(H,23,25)(H,24,26)
InChIKeyXXSVUMVCRNXYDU-UHFFFAOYSA-N
MW399.76 g/mol
LogP4.47
Rot. Bonds4

About 3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide

3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide (PubChem CID 25254410) has the molecular formula C17H13ClF3N3O3 and a molecular weight of 399.76 g/mol. Its IUPAC name is 3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide
PubChem CID25254410
Molecular FormulaC17H13ClF3N3O3
Molecular Weight399.76 g/mol
Exact Mass399.06
IUPAC Name3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide
SMILESO=C(CCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21)Nc1cccnc1
InChIInChI=1S/C17H13ClF3N3O3/c18-10-3-4-13-12(8-10)16(17(19,20)21,27-15(26)24-13)6-5-14(25)23-11-2-1-7-22-9-11/h1-4,7-9H,5-6H2,(H,23,25)(H,24,26)
InChIKeyXXSVUMVCRNXYDU-UHFFFAOYSA-N
XLogP4.47
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide?
The IUPAC name of 3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide (CID 25254410) is 3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide.
What is the SMILES notation for 3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide?
The canonical SMILES for 3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide is O=C(CCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21)Nc1cccnc1.
What is the InChIKey of 3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide?
The InChIKey is XXSVUMVCRNXYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3/c18-10-3-4-13-12(8-10)16(17(19,20)21,27-15(26)24-13)6-5-14(25)23-11-2-1-7-22-9-11/h1-4,7-9H,5-6H2,(H,23,25)(H,24,26).
What are the key properties of 3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide?
3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide has a molecular weight of 399.76 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 25254410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).