8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C26H22F12N2O3 — CID 10189578

IUPAC8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCN(CCOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C26H22F12N2O3/c27-23(28,29)16-7-14(8-17(11-16)24(30,31)32)20(15-9-18(25(33,34)35)12-19(10-15)26(36,37)38)42-6-5-40-3-1-22(2-4-40)13-39-21(41)43-22/h7-12,20H,1-6,13H2,(H,39,41)
InChIKeyDDACXQPMOQUSRJ-UHFFFAOYSA-N
MW638.45 g/mol
LogP7.44
Rot. Bonds6

About 8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 10189578) has the molecular formula C26H22F12N2O3 and a molecular weight of 638.45 g/mol. Its IUPAC name is 8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID10189578
Molecular FormulaC26H22F12N2O3
Molecular Weight638.45 g/mol
Exact Mass638.14
IUPAC Name8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCN(CCOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C26H22F12N2O3/c27-23(28,29)16-7-14(8-17(11-16)24(30,31)32)20(15-9-18(25(33,34)35)12-19(10-15)26(36,37)38)42-6-5-40-3-1-22(2-4-40)13-39-21(41)43-22/h7-12,20H,1-6,13H2,(H,39,41)
InChIKeyDDACXQPMOQUSRJ-UHFFFAOYSA-N
XLogP7.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.45
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 10189578) is 8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1NCC2(CCN(CCOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1.
What is the InChIKey of 8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is DDACXQPMOQUSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F12N2O3/c27-23(28,29)16-7-14(8-17(11-16)24(30,31)32)20(15-9-18(25(33,34)35)12-19(10-15)26(36,37)38)42-6-5-40-3-1-22(2-4-40)13-39-21(41)43-22/h7-12,20H,1-6,13H2,(H,39,41).
What are the key properties of 8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 638.45 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[bis[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 10189578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).