N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C18H33F3N4O2 — CID 78886930

IUPACN-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC1CN(C(C)(C)CNC(=O)N2CCCN(CC(F)(F)F)CC2)CC(C)O1
InChIInChI=1S/C18H33F3N4O2/c1-14-10-25(11-15(2)27-14)17(3,4)12-22-16(26)24-7-5-6-23(8-9-24)13-18(19,20)21/h14-15H,5-13H2,1-4H3,(H,22,26)
InChIKeySQPYPGARCIICDX-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.15
Rot. Bonds4

About N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 78886930) has the molecular formula C18H33F3N4O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID78886930
Molecular FormulaC18H33F3N4O2
Molecular Weight394.48 g/mol
Exact Mass394.26
IUPAC NameN-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC1CN(C(C)(C)CNC(=O)N2CCCN(CC(F)(F)F)CC2)CC(C)O1
InChIInChI=1S/C18H33F3N4O2/c1-14-10-25(11-15(2)27-14)17(3,4)12-22-16(26)24-7-5-6-23(8-9-24)13-18(19,20)21/h14-15H,5-13H2,1-4H3,(H,22,26)
InChIKeySQPYPGARCIICDX-UHFFFAOYSA-N
XLogP2.15
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 78886930) is N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC1CN(C(C)(C)CNC(=O)N2CCCN(CC(F)(F)F)CC2)CC(C)O1.
What is the InChIKey of N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is SQPYPGARCIICDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4O2/c1-14-10-25(11-15(2)27-14)17(3,4)12-22-16(26)24-7-5-6-23(8-9-24)13-18(19,20)21/h14-15H,5-13H2,1-4H3,(H,22,26).
What are the key properties of N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 78886930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).