N-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C13H20F5N3O — CID 139013570

IUPACN-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC1CN(CC(F)(F)F)CCN(C(=O)NC2CC(F)(F)C2)C1
InChIInChI=1S/C13H20F5N3O/c1-9-6-20(8-13(16,17)18)2-3-21(7-9)11(22)19-10-4-12(14,15)5-10/h9-10H,2-8H2,1H3,(H,19,22)
InChIKeyDZIPIOBMJNOPJU-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.31
Rot. Bonds2

About N-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 139013570) has the molecular formula C13H20F5N3O and a molecular weight of 329.31 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID139013570
Molecular FormulaC13H20F5N3O
Molecular Weight329.31 g/mol
Exact Mass329.15
IUPAC NameN-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC1CN(CC(F)(F)F)CCN(C(=O)NC2CC(F)(F)C2)C1
InChIInChI=1S/C13H20F5N3O/c1-9-6-20(8-13(16,17)18)2-3-21(7-9)11(22)19-10-4-12(14,15)5-10/h9-10H,2-8H2,1H3,(H,19,22)
InChIKeyDZIPIOBMJNOPJU-UHFFFAOYSA-N
XLogP2.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 139013570) is N-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC1CN(CC(F)(F)F)CCN(C(=O)NC2CC(F)(F)C2)C1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is DZIPIOBMJNOPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F5N3O/c1-9-6-20(8-13(16,17)18)2-3-21(7-9)11(22)19-10-4-12(14,15)5-10/h9-10H,2-8H2,1H3,(H,19,22).
What are the key properties of N-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 329.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 139013570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).