2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

C18H18F3N3O3 — CID 34463676

IUPAC2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)c(C)n1CC(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c1-9-6-13(10(2)24(9)8-18(19,20)21)17(26)22-12-4-5-15-14(7-12)23-16(25)11(3)27-15/h4-7,11H,8H2,1-3H3,(H,22,26)(H,23,25)/t11-/m1/s1
InChIKeyLJANDXMVDBZKNN-LLVKDONJSA-N
MW381.35 g/mol
LogP3.64
Rot. Bonds3

About 2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (PubChem CID 34463676) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
PubChem CID34463676
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)c(C)n1CC(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c1-9-6-13(10(2)24(9)8-18(19,20)21)17(26)22-12-4-5-15-14(7-12)23-16(25)11(3)27-15/h4-7,11H,8H2,1-3H3,(H,22,26)(H,23,25)/t11-/m1/s1
InChIKeyLJANDXMVDBZKNN-LLVKDONJSA-N
XLogP3.64
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (CID 34463676) is 2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)c(C)n1CC(F)(F)F.
What is the InChIKey of 2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The InChIKey is LJANDXMVDBZKNN-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-9-6-13(10(2)24(9)8-18(19,20)21)17(26)22-12-4-5-15-14(7-12)23-16(25)11(3)27-15/h4-7,11H,8H2,1-3H3,(H,22,26)(H,23,25)/t11-/m1/s1.
What are the key properties of 2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide has a molecular weight of 381.35 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 34463676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).