[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

C21H27F2N2O3S+ — CID 8926246

IUPAC[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESO=C(C[NH+](Cc1cccs1)C[C@H]1CCCO1)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H26F2N2O3S/c22-21(23)28-17-7-5-16(6-8-17)9-10-24-20(26)15-25(13-18-3-1-11-27-18)14-19-4-2-12-29-19/h2,4-8,12,18,21H,1,3,9-11,13-15H2,(H,24,26)/p+1/t18-/m1/s1
InChIKeyXVYPAYGECCWUAZ-GOSISDBHSA-O
MW425.52 g/mol
LogP2.27
Rot. Bonds11

About [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 8926246) has the molecular formula C21H27F2N2O3S+ and a molecular weight of 425.52 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
PubChem CID8926246
Molecular FormulaC21H27F2N2O3S+
Molecular Weight425.52 g/mol
Exact Mass425.17
IUPAC Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESO=C(C[NH+](Cc1cccs1)C[C@H]1CCCO1)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H26F2N2O3S/c22-21(23)28-17-7-5-16(6-8-17)9-10-24-20(26)15-25(13-18-3-1-11-27-18)14-19-4-2-12-29-19/h2,4-8,12,18,21H,1,3,9-11,13-15H2,(H,24,26)/p+1/t18-/m1/s1
InChIKeyXVYPAYGECCWUAZ-GOSISDBHSA-O
XLogP2.27
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (CID 8926246) is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is O=C(C[NH+](Cc1cccs1)C[C@H]1CCCO1)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is XVYPAYGECCWUAZ-GOSISDBHSA-O. The full InChI is InChI=1S/C21H26F2N2O3S/c22-21(23)28-17-7-5-16(6-8-17)9-10-24-20(26)15-25(13-18-3-1-11-27-18)14-19-4-2-12-29-19/h2,4-8,12,18,21H,1,3,9-11,13-15H2,(H,24,26)/p+1/t18-/m1/s1.
What are the key properties of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 425.52 g/mol, XLogP of 2.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8926246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).