N-[3-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C17H31F3N4O — CID 87002659

IUPACN-[3-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC1CCN(CCCNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C17H31F3N4O/c1-15-4-10-22(11-5-15)7-2-6-21-16(25)24-9-3-8-23(12-13-24)14-17(18,19)20/h15H,2-14H2,1H3,(H,21,25)
InChIKeyRZOLLTQGBDEJHK-UHFFFAOYSA-N
MW364.46 g/mol
LogP2.39
Rot. Bonds5

About N-[3-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[3-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 87002659) has the molecular formula C17H31F3N4O and a molecular weight of 364.46 g/mol. Its IUPAC name is N-[3-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID87002659
Molecular FormulaC17H31F3N4O
Molecular Weight364.46 g/mol
Exact Mass364.24
IUPAC NameN-[3-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC1CCN(CCCNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C17H31F3N4O/c1-15-4-10-22(11-5-15)7-2-6-21-16(25)24-9-3-8-23(12-13-24)14-17(18,19)20/h15H,2-14H2,1H3,(H,21,25)
InChIKeyRZOLLTQGBDEJHK-UHFFFAOYSA-N
XLogP2.39
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(4-methylpiperidin-1-yl)propyl]-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-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[3-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 87002659) is N-[3-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC1CCN(CCCNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1.
What is the InChIKey of N-[3-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is RZOLLTQGBDEJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O/c1-15-4-10-22(11-5-15)7-2-6-21-16(25)24-9-3-8-23(12-13-24)14-17(18,19)20/h15H,2-14H2,1H3,(H,21,25).
What are the key properties of N-[3-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[3-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 364.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperidin-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87002659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).