N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

C20H22F3N3O3 — CID 121339286

IUPACN-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCC(C)(COc1cnccc1C(F)(F)F)NC(=O)c1cccc2c1OCCNC2
InChIInChI=1S/C20H22F3N3O3/c1-19(2,12-29-16-11-24-7-6-15(16)20(21,22)23)26-18(27)14-5-3-4-13-10-25-8-9-28-17(13)14/h3-7,11,25H,8-10,12H2,1-2H3,(H,26,27)
InChIKeyKUNKYNMZAKWJIR-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.17
Rot. Bonds5

About N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 121339286) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID121339286
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC NameN-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCC(C)(COc1cnccc1C(F)(F)F)NC(=O)c1cccc2c1OCCNC2
InChIInChI=1S/C20H22F3N3O3/c1-19(2,12-29-16-11-24-7-6-15(16)20(21,22)23)26-18(27)14-5-3-4-13-10-25-8-9-28-17(13)14/h3-7,11,25H,8-10,12H2,1-2H3,(H,26,27)
InChIKeyKUNKYNMZAKWJIR-UHFFFAOYSA-N
XLogP3.17
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide with MolForge

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Related Compounds

US9546152, example 62
CID 74221626
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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 121339286) is N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.
What is the SMILES notation for N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is CC(C)(COc1cnccc1C(F)(F)F)NC(=O)c1cccc2c1OCCNC2.
What is the InChIKey of N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is KUNKYNMZAKWJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-19(2,12-29-16-11-24-7-6-15(16)20(21,22)23)26-18(27)14-5-3-4-13-10-25-8-9-28-17(13)14/h3-7,11,25H,8-10,12H2,1-2H3,(H,26,27).
What are the key properties of N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 409.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[[4-(trifluoromethyl)-3-pyridinyl]oxy]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 121339286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).