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

C18H33F3N4O — CID 87006976

IUPACN-[4-(4-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC1CCN(CCCCNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H33F3N4O/c1-16-5-11-23(12-6-16)8-3-2-7-22-17(26)25-10-4-9-24(13-14-25)15-18(19,20)21/h16H,2-15H2,1H3,(H,22,26)
InChIKeyZJRRGJZPKQPGQV-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.78
Rot. Bonds6

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

N-[4-(4-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 87006976) has the molecular formula C18H33F3N4O and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[4-(4-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID87006976
Molecular FormulaC18H33F3N4O
Molecular Weight378.48 g/mol
Exact Mass378.26
IUPAC NameN-[4-(4-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC1CCN(CCCCNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H33F3N4O/c1-16-5-11-23(12-6-16)8-3-2-7-22-17(26)25-10-4-9-24(13-14-25)15-18(19,20)21/h16H,2-15H2,1H3,(H,22,26)
InChIKeyZJRRGJZPKQPGQV-UHFFFAOYSA-N
XLogP2.78
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[4-(4-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 87006976) is N-[4-(4-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC1CCN(CCCCNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1.
What is the InChIKey of N-[4-(4-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is ZJRRGJZPKQPGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4O/c1-16-5-11-23(12-6-16)8-3-2-7-22-17(26)25-10-4-9-24(13-14-25)15-18(19,20)21/h16H,2-15H2,1H3,(H,22,26).
What are the key properties of N-[4-(4-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[4-(4-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87006976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).