2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

C16H18F3N5O2 — CID 154838768

IUPAC2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCC1(C)CN(C(=O)NCc2nc(C(F)(F)F)n[nH]2)Cc2ccccc2O1
InChIInChI=1S/C16H18F3N5O2/c1-15(2)9-24(8-10-5-3-4-6-11(10)26-15)14(25)20-7-12-21-13(23-22-12)16(17,18)19/h3-6H,7-9H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyJQLFSIBZSWZVJF-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.71
Rot. Bonds2

About 2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (PubChem CID 154838768) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
PubChem CID154838768
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Name2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCC1(C)CN(C(=O)NCc2nc(C(F)(F)F)n[nH]2)Cc2ccccc2O1
InChIInChI=1S/C16H18F3N5O2/c1-15(2)9-24(8-10-5-3-4-6-11(10)26-15)14(25)20-7-12-21-13(23-22-12)16(17,18)19/h3-6H,7-9H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyJQLFSIBZSWZVJF-UHFFFAOYSA-N
XLogP2.71
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 128834459
3-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazine-6-carboxamide
CID 166224021
2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 154770494
2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166209547
N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166308323
1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017386
N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167974069
N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166251302
N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]cyclopent-3-ene-1-carboxamide
CID 86800226
(2S)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]spiro[2.2]pentane-2-carboxamide
CID 126430984
2-cyclopentyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide
CID 136532884
N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide
CID 166281345

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (CID 154838768) is 2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is CC1(C)CN(C(=O)NCc2nc(C(F)(F)F)n[nH]2)Cc2ccccc2O1.
What is the InChIKey of 2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The InChIKey is JQLFSIBZSWZVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2/c1-15(2)9-24(8-10-5-3-4-6-11(10)26-15)14(25)20-7-12-21-13(23-22-12)16(17,18)19/h3-6H,7-9H2,1-2H3,(H,20,25)(H,21,22,23).
What are the key properties of 2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide has a molecular weight of 369.35 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 154838768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).