(5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one

C19H22F6N2O3 — CID 58633748

IUPAC(5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
SMILESC[C@@H](OC[C@@]1(C)CC[C@@]2(CN1)COC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H22F6N2O3/c1-11(12-5-13(18(20,21)22)7-14(6-12)19(23,24)25)29-9-16(2)3-4-17(8-26-16)10-30-15(28)27-17/h5-7,11,26H,3-4,8-10H2,1-2H3,(H,27,28)/t11-,16-,17-/m1/s1
InChIKeyOAWNVUMBPAJLOH-SSKCKEOISA-N
MW440.38 g/mol
LogP4.42
Rot. Bonds4

About (5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one

(5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one (PubChem CID 58633748) has the molecular formula C19H22F6N2O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is (5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
PubChem CID58633748
Molecular FormulaC19H22F6N2O3
Molecular Weight440.38 g/mol
Exact Mass440.15
IUPAC Name(5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
SMILESC[C@@H](OC[C@@]1(C)CC[C@@]2(CN1)COC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H22F6N2O3/c1-11(12-5-13(18(20,21)22)7-14(6-12)19(23,24)25)29-9-16(2)3-4-17(8-26-16)10-30-15(28)27-17/h5-7,11,26H,3-4,8-10H2,1-2H3,(H,27,28)/t11-,16-,17-/m1/s1
InChIKeyOAWNVUMBPAJLOH-SSKCKEOISA-N
XLogP4.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
CID 88947970
6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3,6-dimethylpiperidin-3-ol
CID 23574831
(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-3-oxa-1,8-diazaspiro[5.5]undecan-2-one
CID 58238858
[8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid
CID 23574880
(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide
CID 58633900
(9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one
CID 10289337
6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-(2,2-dimethylpropanoylamino)-6-methylpiperidine-3-carboxamide
CID 23574828
(5S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
CID 154539379
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;methane;sulfane
CID 158714409
(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one
CID 10311483
[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl] acetate
CID 58633917
(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride
CID 159543371

Frequently Asked Questions

What is the IUPAC name of (5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of (5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one (CID 58633748) is (5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one is C[C@@H](OC[C@@]1(C)CC[C@@]2(CN1)COC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?
The InChIKey is OAWNVUMBPAJLOH-SSKCKEOISA-N. The full InChI is InChI=1S/C19H22F6N2O3/c1-11(12-5-13(18(20,21)22)7-14(6-12)19(23,24)25)29-9-16(2)3-4-17(8-26-16)10-30-15(28)27-17/h5-7,11,26H,3-4,8-10H2,1-2H3,(H,27,28)/t11-,16-,17-/m1/s1.
What are the key properties of (5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?
(5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one has a molecular weight of 440.38 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 58633748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).