(9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxa-1,8-diazaspiro[5.5]undecan-3-one

C26H30F6N2O3 — CID 126663119

About (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxa-1,8-diazaspiro[5.5]undecan-3-one

(9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxa-1,8-diazaspiro[5.5]undecan-3-one (PubChem CID 126663119) has the molecular formula C26H30F6N2O3 and a molecular weight of 532.53 g/mol. Its IUPAC name is (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxa-1,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxa-1,8-diazaspiro[5.5]undecan-3-one
• PubChem CID: 126663119
• Molecular Formula: C26H30F6N2O3
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.22
• IUPAC Name: (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxa-1,8-diazaspiro[5.5]undecan-3-one
• SMILES: CC1C=CC=CC1[C@]1(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC2(CCC(=O)ON2)CN1
• InChI: InChI=1S/C26H30F6N2O3/c1-16-5-3-4-6-21(16)24(10-9-23(14-33-24)8-7-22(35)37-34-23)15-36-17(2)18-11-19(25(27,28)29)13-20(12-18)26(30,31)32/h3-6,11-13,16-17,21,33-34H,7-10,14-15H2,1-2H3/t16?,17-,21?,23?,24-/m1/s1
• InChIKey: PMNWMYREPSUACB-UHTNMOSBSA-N
• XLogP: 5.88
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxa-1,8-diazaspiro[5.5]undecan-3-one?

The IUPAC name of (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxa-1,8-diazaspiro[5.5]undecan-3-one (CID 126663119) is (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxa-1,8-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxa-1,8-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxa-1,8-diazaspiro[5.5]undecan-3-one is CC1C=CC=CC1[C@]1(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC2(CCC(=O)ON2)CN1.

What is the InChIKey of (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxa-1,8-diazaspiro[5.5]undecan-3-one?

The InChIKey is PMNWMYREPSUACB-UHTNMOSBSA-N. The full InChI is InChI=1S/C26H30F6N2O3/c1-16-5-3-4-6-21(16)24(10-9-23(14-33-24)8-7-22(35)37-34-23)15-36-17(2)18-11-19(25(27,28)29)13-20(12-18)26(30,31)32/h3-6,11-13,16-17,21,33-34H,7-10,14-15H2,1-2H3/t16?,17-,21?,23?,24-/m1/s1.

What are the key properties of (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxa-1,8-diazaspiro[5.5]undecan-3-one?

(9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxa-1,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 532.53 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxa-1,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 126663119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).