N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C24H18ClF4N3O4 — CID 123391134

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2ccc3c(c2)NC(=O)CO3)C(F)(F)F)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H18ClF4N3O4/c1-35-20-7-5-17(32-22(20)12-2-4-16(26)15(25)8-12)14(24(27,28)29)10-30-23(34)13-3-6-19-18(9-13)31-21(33)11-36-19/h2-9,14H,10-11H2,1H3,(H,30,34)(H,31,33)
InChIKeyGZQUXDGMKIJPDF-UHFFFAOYSA-N
MW523.87 g/mol
LogP4.96
Rot. Bonds6

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 123391134) has the molecular formula C24H18ClF4N3O4 and a molecular weight of 523.87 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID123391134
Molecular FormulaC24H18ClF4N3O4
Molecular Weight523.87 g/mol
Exact Mass523.09
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2ccc3c(c2)NC(=O)CO3)C(F)(F)F)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H18ClF4N3O4/c1-35-20-7-5-17(32-22(20)12-2-4-16(26)15(25)8-12)14(24(27,28)29)10-30-23(34)13-3-6-19-18(9-13)31-21(33)11-36-19/h2-9,14H,10-11H2,1H3,(H,30,34)(H,31,33)
InChIKeyGZQUXDGMKIJPDF-UHFFFAOYSA-N
XLogP4.96
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.87
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 123391134) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is COc1ccc(C(CNC(=O)c2ccc3c(c2)NC(=O)CO3)C(F)(F)F)nc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is GZQUXDGMKIJPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N3O4/c1-35-20-7-5-17(32-22(20)12-2-4-16(26)15(25)8-12)14(24(27,28)29)10-30-23(34)13-3-6-19-18(9-13)31-21(33)11-36-19/h2-9,14H,10-11H2,1H3,(H,30,34)(H,31,33).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 523.87 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 123391134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).