[1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C18H24F3N3O3 — CID 55685342

IUPAC[1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccoc1)N1CCC(C(=O)N2CCCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H24F3N3O3/c19-18(20,21)13-22-5-1-6-23(10-9-22)16(25)14-2-7-24(8-3-14)17(26)15-4-11-27-12-15/h4,11-12,14H,1-3,5-10,13H2
InChIKeyBGICDGNXHJCQFN-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.23
Rot. Bonds3

About [1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

[1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55685342) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is [1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55685342
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Name[1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccoc1)N1CCC(C(=O)N2CCCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H24F3N3O3/c19-18(20,21)13-22-5-1-6-23(10-9-22)16(25)14-2-7-24(8-3-14)17(26)15-4-11-27-12-15/h4,11-12,14H,1-3,5-10,13H2
InChIKeyBGICDGNXHJCQFN-UHFFFAOYSA-N
XLogP2.23
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 55685342) is [1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccoc1)N1CCC(C(=O)N2CCCN(CC(F)(F)F)CC2)CC1.
What is the InChIKey of [1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is BGICDGNXHJCQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3/c19-18(20,21)13-22-5-1-6-23(10-9-22)16(25)14-2-7-24(8-3-14)17(26)15-4-11-27-12-15/h4,11-12,14H,1-3,5-10,13H2.
What are the key properties of [1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
[1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 387.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-3-carbonyl)piperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55685342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).