3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide

C13H16F3N3O — CID 107388759

IUPAC3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
SMILESCC1CN(C(=O)NCC(F)(F)F)c2ccccc2CN1
InChIInChI=1S/C13H16F3N3O/c1-9-7-19(12(20)18-8-13(14,15)16)11-5-3-2-4-10(11)6-17-9/h2-5,9,17H,6-8H2,1H3,(H,18,20)
InChIKeyMNSDWHUGMXLOPD-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.26
Rot. Bonds1

About 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide

3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide (PubChem CID 107388759) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
PubChem CID107388759
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
SMILESCC1CN(C(=O)NCC(F)(F)F)c2ccccc2CN1
InChIInChI=1S/C13H16F3N3O/c1-9-7-19(12(20)18-8-13(14,15)16)11-5-3-2-4-10(11)6-17-9/h2-5,9,17H,6-8H2,1H3,(H,18,20)
InChIKeyMNSDWHUGMXLOPD-UHFFFAOYSA-N
XLogP2.26
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide with MolForge

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Related Compounds

N-cyclopropyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388751
3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388767
2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388469
2,2-dimethyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 107388590
3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
CID 107388807
2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388600
furan-2-yl-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388672
methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate
CID 107388768
(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone
CID 107388591
4-methyl-N-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxaline-1-carboxamide
CID 116656087
(5-chlorothiophen-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388486
(4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388639

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
The IUPAC name of 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide (CID 107388759) is 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
The canonical SMILES for 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide is CC1CN(C(=O)NCC(F)(F)F)c2ccccc2CN1.
What is the InChIKey of 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
The InChIKey is MNSDWHUGMXLOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-9-7-19(12(20)18-8-13(14,15)16)11-5-3-2-4-10(11)6-17-9/h2-5,9,17H,6-8H2,1H3,(H,18,20).
What are the key properties of 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide has a molecular weight of 287.29 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide is sourced from PubChem (CID 107388759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).