(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate

C26H29F6NO3 — CID 169429848

IUPAC(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)C2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O
InChIInChI=1S/C26H27F6NO2.H2O/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)35-16-24(19-5-3-2-4-6-19)10-9-23(15-33-24)8-7-22(34)14-23;/h2-6,11-13,17,33H,7-10,14-16H2,1H3;1H2/t17-,23+,24-;/m1./s1
InChIKeyJFNRXOISSDOKTH-RMMUYYSQSA-N
MW517.51 g/mol
LogP6.00
Rot. Bonds5

About (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate

(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate (PubChem CID 169429848) has the molecular formula C26H29F6NO3 and a molecular weight of 517.51 g/mol. Its IUPAC name is (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate.

Molecular Properties

Compound Name(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate
PubChem CID169429848
Molecular FormulaC26H29F6NO3
Molecular Weight517.51 g/mol
Exact Mass517.21
IUPAC Name(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)C2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O
InChIInChI=1S/C26H27F6NO2.H2O/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)35-16-24(19-5-3-2-4-6-19)10-9-23(15-33-24)8-7-22(34)14-23;/h2-6,11-13,17,33H,7-10,14-16H2,1H3;1H2/t17-,23+,24-;/m1./s1
InChIKeyJFNRXOISSDOKTH-RMMUYYSQSA-N
XLogP6.00
TPSA69.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate?
The IUPAC name of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate (CID 169429848) is (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate.
What is the SMILES notation for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate?
The canonical SMILES for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)C2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O.
What is the InChIKey of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate?
The InChIKey is JFNRXOISSDOKTH-RMMUYYSQSA-N. The full InChI is InChI=1S/C26H27F6NO2.H2O/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)35-16-24(19-5-3-2-4-6-19)10-9-23(15-33-24)8-7-22(34)14-23;/h2-6,11-13,17,33H,7-10,14-16H2,1H3;1H2/t17-,23+,24-;/m1./s1.
What are the key properties of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate?
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate has a molecular weight of 517.51 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate is sourced from PubChem (CID 169429848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).