(4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C43H40Cl3F9N4O10 — CID 157414758

IUPAC(4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCC(C)C(=O)CC[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.CC(C)C(=O)[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.CC(C)CC(=O)NC(=O)[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H14ClF3N2O4.C15H15ClF3NO3.C13H11ClF3NO3/c1-7(2)5-11(22)21-12(23)14(15(17,18)19)9-6-8(16)3-4-10(9)20-13(24)25-14;1-8(2)12(21)5-6-14(15(17,18)19)10-7-9(16)3-4-11(10)20-13(22)23-14;1-6(2)10(19)12(13(15,16)17)8-5-7(14)3-4-9(8)18-11(20)21-12/h3-4,6-7H,5H2,1-2H3,(H,20,24)(H,21,22,23);3-4,7-8H,5-6H2,1-2H3,(H,20,22);3-6H,1-2H3,(H,18,20)/t2*14-;12-/m101/s1
InChIKeyBOSBLETWYVHHSK-LHCHWUGNSA-N
MW1050.15 g/mol
LogP11.90
Rot. Bonds9

About (4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

(4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 157414758) has the molecular formula C43H40Cl3F9N4O10 and a molecular weight of 1050.15 g/mol. Its IUPAC name is (4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name(4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID157414758
Molecular FormulaC43H40Cl3F9N4O10
Molecular Weight1050.15 g/mol
Exact Mass1048.17
IUPAC Name(4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCC(C)C(=O)CC[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.CC(C)C(=O)[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.CC(C)CC(=O)NC(=O)[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H14ClF3N2O4.C15H15ClF3NO3.C13H11ClF3NO3/c1-7(2)5-11(22)21-12(23)14(15(17,18)19)9-6-8(16)3-4-10(9)20-13(24)25-14;1-8(2)12(21)5-6-14(15(17,18)19)10-7-9(16)3-4-11(10)20-13(22)23-14;1-6(2)10(19)12(13(15,16)17)8-5-7(14)3-4-9(8)18-11(20)21-12/h3-4,6-7H,5H2,1-2H3,(H,20,24)(H,21,22,23);3-4,7-8H,5-6H2,1-2H3,(H,20,22);3-6H,1-2H3,(H,18,20)/t2*14-;12-/m101/s1
InChIKeyBOSBLETWYVHHSK-LHCHWUGNSA-N
XLogP11.90
TPSA195.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.15
LogP ≤ 511.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of (4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 157414758) is (4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for (4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for (4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is CC(C)C(=O)CC[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.CC(C)C(=O)[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.CC(C)CC(=O)NC(=O)[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is BOSBLETWYVHHSK-LHCHWUGNSA-N. The full InChI is InChI=1S/C15H14ClF3N2O4.C15H15ClF3NO3.C13H11ClF3NO3/c1-7(2)5-11(22)21-12(23)14(15(17,18)19)9-6-8(16)3-4-10(9)20-13(24)25-14;1-8(2)12(21)5-6-14(15(17,18)19)10-7-9(16)3-4-11(10)20-13(22)23-14;1-6(2)10(19)12(13(15,16)17)8-5-7(14)3-4-9(8)18-11(20)21-12/h3-4,6-7H,5H2,1-2H3,(H,20,24)(H,21,22,23);3-4,7-8H,5-6H2,1-2H3,(H,20,22);3-6H,1-2H3,(H,18,20)/t2*14-;12-/m101/s1.
What are the key properties of (4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
(4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 1050.15 g/mol, XLogP of 11.90, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 157414758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).