cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide

C20H17F3N2O4 — CID 96527899

IUPACcis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide
SMILESCOc1ccccc1[C@H]1C[C@H]1C(=O)Nc1cc(C(F)(F)F)cc2c1OCC(=O)N2
InChIInChI=1S/C20H17F3N2O4/c1-28-16-5-3-2-4-11(16)12-8-13(12)19(27)25-15-7-10(20(21,22)23)6-14-18(15)29-9-17(26)24-14/h2-7,12-13H,8-9H2,1H3,(H,24,26)(H,25,27)/t12-,13-/m1/s1
InChIKeyKWLFQLSNIFMTEN-CHWSQXEVSA-N
MW406.36 g/mol
LogP3.79
Rot. Bonds4

About cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide

cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide (PubChem CID 96527899) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide
PubChem CID96527899
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Namecis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide
SMILESCOc1ccccc1[C@H]1C[C@H]1C(=O)Nc1cc(C(F)(F)F)cc2c1OCC(=O)N2
InChIInChI=1S/C20H17F3N2O4/c1-28-16-5-3-2-4-11(16)12-8-13(12)19(27)25-15-7-10(20(21,22)23)6-14-18(15)29-9-17(26)24-14/h2-7,12-13H,8-9H2,1H3,(H,24,26)(H,25,27)/t12-,13-/m1/s1
InChIKeyKWLFQLSNIFMTEN-CHWSQXEVSA-N
XLogP3.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide (CID 96527899) is cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide is COc1ccccc1[C@H]1C[C@H]1C(=O)Nc1cc(C(F)(F)F)cc2c1OCC(=O)N2.
What is the InChIKey of cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide?
The InChIKey is KWLFQLSNIFMTEN-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-28-16-5-3-2-4-11(16)12-8-13(12)19(27)25-15-7-10(20(21,22)23)6-14-18(15)29-9-17(26)24-14/h2-7,12-13H,8-9H2,1H3,(H,24,26)(H,25,27)/t12-,13-/m1/s1.
What are the key properties of cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide?
cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide has a molecular weight of 406.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 96527899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).