9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C24H34F3N3O3 — CID 66783512

IUPAC9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(CC(F)(F)F)C(=O)CO3)cc1
InChIInChI=1S/C24H34F3N3O3/c1-19-4-2-11-28(19)12-3-15-32-21-7-5-20(6-8-21)29-13-9-23(10-14-29)17-30(18-24(25,26)27)22(31)16-33-23/h5-8,19H,2-4,9-18H2,1H3/t19-/m1/s1
InChIKeyFSNXVTQJQLPVJB-LJQANCHMSA-N
MW469.55 g/mol
LogP3.70
Rot. Bonds7

About 9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 66783512) has the molecular formula C24H34F3N3O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID66783512
Molecular FormulaC24H34F3N3O3
Molecular Weight469.55 g/mol
Exact Mass469.26
IUPAC Name9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(CC(F)(F)F)C(=O)CO3)cc1
InChIInChI=1S/C24H34F3N3O3/c1-19-4-2-11-28(19)12-3-15-32-21-7-5-20(6-8-21)29-13-9-23(10-14-29)17-30(18-24(25,26)27)22(31)16-33-23/h5-8,19H,2-4,9-18H2,1H3/t19-/m1/s1
InChIKeyFSNXVTQJQLPVJB-LJQANCHMSA-N
XLogP3.70
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 66783512) is 9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C[C@@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(CC(F)(F)F)C(=O)CO3)cc1.
What is the InChIKey of 9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is FSNXVTQJQLPVJB-LJQANCHMSA-N. The full InChI is InChI=1S/C24H34F3N3O3/c1-19-4-2-11-28(19)12-3-15-32-21-7-5-20(6-8-21)29-13-9-23(10-14-29)17-30(18-24(25,26)27)22(31)16-33-23/h5-8,19H,2-4,9-18H2,1H3/t19-/m1/s1.
What are the key properties of 9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 469.55 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 66783512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).