(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione

C27H27F6N3O3 — CID 58633750

IUPAC(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESC=CCN1C(=O)N[C@@]2(CC[C@@](CO[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)NC2)C1=O
InChIInChI=1S/C27H27F6N3O3/c1-3-11-36-22(37)24(35-23(36)38)9-10-25(34-15-24,19-7-5-4-6-8-19)16-39-17(2)18-12-20(26(28,29)30)14-21(13-18)27(31,32)33/h3-8,12-14,17,34H,1,9-11,15-16H2,2H3,(H,35,38)/t17-,24-,25-/m1/s1
InChIKeyBOMQCWANAYLEDI-LJXNEXSDSA-N
MW555.52 g/mol
LogP5.56
Rot. Bonds7

About (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione

(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 58633750) has the molecular formula C27H27F6N3O3 and a molecular weight of 555.52 g/mol. Its IUPAC name is (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione
PubChem CID58633750
Molecular FormulaC27H27F6N3O3
Molecular Weight555.52 g/mol
Exact Mass555.20
IUPAC Name(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESC=CCN1C(=O)N[C@@]2(CC[C@@](CO[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)NC2)C1=O
InChIInChI=1S/C27H27F6N3O3/c1-3-11-36-22(37)24(35-23(36)38)9-10-25(34-15-24,19-7-5-4-6-8-19)16-39-17(2)18-12-20(26(28,29)30)14-21(13-18)27(31,32)33/h3-8,12-14,17,34H,1,9-11,15-16H2,2H3,(H,35,38)/t17-,24-,25-/m1/s1
InChIKeyBOMQCWANAYLEDI-LJXNEXSDSA-N
XLogP5.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 58633750) is (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione is C=CCN1C(=O)N[C@@]2(CC[C@@](CO[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)NC2)C1=O.
What is the InChIKey of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is BOMQCWANAYLEDI-LJXNEXSDSA-N. The full InChI is InChI=1S/C27H27F6N3O3/c1-3-11-36-22(37)24(35-23(36)38)9-10-25(34-15-24,19-7-5-4-6-8-19)16-39-17(2)18-12-20(26(28,29)30)14-21(13-18)27(31,32)33/h3-8,12-14,17,34H,1,9-11,15-16H2,2H3,(H,35,38)/t17-,24-,25-/m1/s1.
What are the key properties of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione?
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 555.52 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-3-prop-2-enyl-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 58633750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).