9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one

C25H24F6N2O3 — CID 151171409

IUPAC9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
SMILESCO[C@@](C(=O)N1CCC2(CC1)CC(=O)NCC2c1cc(F)cc(F)c1F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H24F6N2O3/c1-36-24(25(29,30)31,15-5-3-2-4-6-15)22(35)33-9-7-23(8-10-33)13-20(34)32-14-18(23)17-11-16(26)12-19(27)21(17)28/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,32,34)/t18?,24-/m1/s1
InChIKeyNCIYFSYMYBVHAS-VCUSLETLSA-N
MW514.47 g/mol
LogP4.42
Rot. Bonds4

About 9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one

9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 151171409) has the molecular formula C25H24F6N2O3 and a molecular weight of 514.47 g/mol. Its IUPAC name is 9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID151171409
Molecular FormulaC25H24F6N2O3
Molecular Weight514.47 g/mol
Exact Mass514.17
IUPAC Name9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
SMILESCO[C@@](C(=O)N1CCC2(CC1)CC(=O)NCC2c1cc(F)cc(F)c1F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H24F6N2O3/c1-36-24(25(29,30)31,15-5-3-2-4-6-15)22(35)33-9-7-23(8-10-33)13-20(34)32-14-18(23)17-11-16(26)12-19(27)21(17)28/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,32,34)/t18?,24-/m1/s1
InChIKeyNCIYFSYMYBVHAS-VCUSLETLSA-N
XLogP4.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one (CID 151171409) is 9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one is CO[C@@](C(=O)N1CCC2(CC1)CC(=O)NCC2c1cc(F)cc(F)c1F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is NCIYFSYMYBVHAS-VCUSLETLSA-N. The full InChI is InChI=1S/C25H24F6N2O3/c1-36-24(25(29,30)31,15-5-3-2-4-6-15)22(35)33-9-7-23(8-10-33)13-20(34)32-14-18(23)17-11-16(26)12-19(27)21(17)28/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,32,34)/t18?,24-/m1/s1.
What are the key properties of 9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?
9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 514.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5-(2,3,5-trifluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 151171409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).