N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

C21H19F3N2O3 — CID 99811307

IUPACN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)C3(c4cccc(C(F)(F)F)c4)CCC3)cc2NC1=O
InChIInChI=1S/C21H19F3N2O3/c1-12-18(27)26-16-11-15(6-7-17(16)29-12)25-19(28)20(8-3-9-20)13-4-2-5-14(10-13)21(22,23)24/h2,4-7,10-12H,3,8-9H2,1H3,(H,25,28)(H,26,27)/t12-/m0/s1
InChIKeyVZMDIRVRTAKHNQ-LBPRGKRZSA-N
MW404.39 g/mol
LogP4.49
Rot. Bonds3

About N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (PubChem CID 99811307) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
PubChem CID99811307
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)C3(c4cccc(C(F)(F)F)c4)CCC3)cc2NC1=O
InChIInChI=1S/C21H19F3N2O3/c1-12-18(27)26-16-11-15(6-7-17(16)29-12)25-19(28)20(8-3-9-20)13-4-2-5-14(10-13)21(22,23)24/h2,4-7,10-12H,3,8-9H2,1H3,(H,25,28)(H,26,27)/t12-/m0/s1
InChIKeyVZMDIRVRTAKHNQ-LBPRGKRZSA-N
XLogP4.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 99811306
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9145083
1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide
CID 46541438
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)benzamide
CID 17413197
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]adamantane-1-carboxamide
CID 30035082
N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 55811816
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 102557711
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
(E)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9145486
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 30807726
1-cyclopentyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 110774624

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (CID 99811307) is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is C[C@@H]1Oc2ccc(NC(=O)C3(c4cccc(C(F)(F)F)c4)CCC3)cc2NC1=O.
What is the InChIKey of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
The InChIKey is VZMDIRVRTAKHNQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-12-18(27)26-16-11-15(6-7-17(16)29-12)25-19(28)20(8-3-9-20)13-4-2-5-14(10-13)21(22,23)24/h2,4-7,10-12H,3,8-9H2,1H3,(H,25,28)(H,26,27)/t12-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide has a molecular weight of 404.39 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 99811307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).