4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide

C19H17ClF3N5O3 — CID 3844680

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide
SMILESO=C1COc2ccc(NC(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2N1
InChIInChI=1S/C19H17ClF3N5O3/c20-13-7-11(19(21,22)23)9-24-17(13)27-3-5-28(6-4-27)18(30)25-12-1-2-15-14(8-12)26-16(29)10-31-15/h1-2,7-9H,3-6,10H2,(H,25,30)(H,26,29)
InChIKeyXUVUMDQWAMWFAC-UHFFFAOYSA-N
MW455.82 g/mol
LogP3.44
Rot. Bonds2

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide (PubChem CID 3844680) has the molecular formula C19H17ClF3N5O3 and a molecular weight of 455.82 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide
PubChem CID3844680
Molecular FormulaC19H17ClF3N5O3
Molecular Weight455.82 g/mol
Exact Mass455.10
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide
SMILESO=C1COc2ccc(NC(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2N1
InChIInChI=1S/C19H17ClF3N5O3/c20-13-7-11(19(21,22)23)9-24-17(13)27-3-5-28(6-4-27)18(30)25-12-1-2-15-14(8-12)26-16(29)10-31-15/h1-2,7-9H,3-6,10H2,(H,25,30)(H,26,29)
InChIKeyXUVUMDQWAMWFAC-UHFFFAOYSA-N
XLogP3.44
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.82
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-naphthalen-2-ylpiperazine-1-carboxamide
CID 4587122
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 78893189
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27826347
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 119048714
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461
N-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]benzamide
CID 55534638
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 11582496
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 51153500
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 78781777
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534821
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 167825411

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide (CID 3844680) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide is O=C1COc2ccc(NC(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2N1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide?
The InChIKey is XUVUMDQWAMWFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O3/c20-13-7-11(19(21,22)23)9-24-17(13)27-3-5-28(6-4-27)18(30)25-12-1-2-15-14(8-12)26-16(29)10-31-15/h1-2,7-9H,3-6,10H2,(H,25,30)(H,26,29).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide has a molecular weight of 455.82 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide is sourced from PubChem (CID 3844680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).