N-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C14H24F3N3O2 — CID 87007566

IUPACN-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(CC(F)(F)F)CC1)C1CCCO1
InChIInChI=1S/C14H24F3N3O2/c1-11(12-4-2-9-22-12)18-13(21)20-6-3-5-19(7-8-20)10-14(15,16)17/h11-12H,2-10H2,1H3,(H,18,21)
InChIKeyTYDOFEAKIFXLMS-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.83
Rot. Bonds3

About N-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 87007566) has the molecular formula C14H24F3N3O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID87007566
Molecular FormulaC14H24F3N3O2
Molecular Weight323.36 g/mol
Exact Mass323.18
IUPAC NameN-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(CC(F)(F)F)CC1)C1CCCO1
InChIInChI=1S/C14H24F3N3O2/c1-11(12-4-2-9-22-12)18-13(21)20-6-3-5-19(7-8-20)10-14(15,16)17/h11-12H,2-10H2,1H3,(H,18,21)
InChIKeyTYDOFEAKIFXLMS-UHFFFAOYSA-N
XLogP1.83
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 87007566) is N-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC(NC(=O)N1CCCN(CC(F)(F)F)CC1)C1CCCO1.
What is the InChIKey of N-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is TYDOFEAKIFXLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O2/c1-11(12-4-2-9-22-12)18-13(21)20-6-3-5-19(7-8-20)10-14(15,16)17/h11-12H,2-10H2,1H3,(H,18,21).
What are the key properties of N-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87007566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).