(8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one

C26H28F6N2O3 — CID 88948025

About (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one

(8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one (PubChem CID 88948025) has the molecular formula C26H28F6N2O3 and a molecular weight of 530.51 g/mol. Its IUPAC name is (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
• PubChem CID: 88948025
• Molecular Formula: C26H28F6N2O3
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.20
• IUPAC Name: (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
• SMILES: CC(OC[C@@]1(c2ccccc2)CCC2(CN1)NC(=O)OC2(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H28F6N2O3/c1-16(17-11-19(25(27,28)29)13-20(12-17)26(30,31)32)36-15-23(18-7-5-4-6-8-18)9-10-24(14-33-23)22(2,3)37-21(35)34-24/h4-8,11-13,16,33H,9-10,14-15H2,1-3H3,(H,34,35)/t16?,23-,24?/m1/s1
• InChIKey: VWRCQDWGJBRTSU-QHKATEKVSA-N
• XLogP: 6.34
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?

The IUPAC name of (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one (CID 88948025) is (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?

The canonical SMILES for (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one is CC(OC[C@@]1(c2ccccc2)CCC2(CN1)NC(=O)OC2(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?

The InChIKey is VWRCQDWGJBRTSU-QHKATEKVSA-N. The full InChI is InChI=1S/C26H28F6N2O3/c1-16(17-11-19(25(27,28)29)13-20(12-17)26(30,31)32)36-15-23(18-7-5-4-6-8-18)9-10-24(14-33-23)22(2,3)37-21(35)34-24/h4-8,11-13,16,33H,9-10,14-15H2,1-3H3,(H,34,35)/t16?,23-,24?/m1/s1.

What are the key properties of (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one?

(8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one has a molecular weight of 530.51 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 88948025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).