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

C25H26F6N2O3 — CID 10289337

IUPAC(9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC2(CN1)COCC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F6N2O3/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-22(13-32-23)14-35-12-21(34)33-22/h2-6,9-11,16,32H,7-8,12-15H2,1H3,(H,33,34)/t16-,22?,23-/m1/s1
InChIKeyDKICARSLWLHPGV-NTXTVCOMSA-N
MW516.48 g/mol
LogP4.97
Rot. Bonds5

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

(9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one (PubChem CID 10289337) has the molecular formula C25H26F6N2O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one
PubChem CID10289337
Molecular FormulaC25H26F6N2O3
Molecular Weight516.48 g/mol
Exact Mass516.18
IUPAC Name(9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC2(CN1)COCC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F6N2O3/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-22(13-32-23)14-35-12-21(34)33-22/h2-6,9-11,16,32H,7-8,12-15H2,1H3,(H,33,34)/t16-,22?,23-/m1/s1
InChIKeyDKICARSLWLHPGV-NTXTVCOMSA-N
XLogP4.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one?
The IUPAC name of (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) is (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one is C[C@@H](OC[C@@]1(c2ccccc2)CCC2(CN1)COCC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one?
The InChIKey is DKICARSLWLHPGV-NTXTVCOMSA-N. The full InChI is InChI=1S/C25H26F6N2O3/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-22(13-32-23)14-35-12-21(34)33-22/h2-6,9-11,16,32H,7-8,12-15H2,1H3,(H,33,34)/t16-,22?,23-/m1/s1.
What are the key properties of (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one?
(9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one has a molecular weight of 516.48 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 10289337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).