1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one

C27H32F4N2O2 — CID 147947909

IUPAC1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESCOc1cc(F)ccc1C1CNCCC12CCN(C(=O)C(C)(C)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C27H32F4N2O2/c1-25(2,18-5-4-6-19(15-18)27(29,30)31)24(34)33-13-10-26(11-14-33)9-12-32-17-22(26)21-8-7-20(28)16-23(21)35-3/h4-8,15-16,22,32H,9-14,17H2,1-3H3
InChIKeyINAQPLFOHDRDEP-UHFFFAOYSA-N
MW492.56 g/mol
LogP5.52
Rot. Bonds4

About 1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one

1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 147947909) has the molecular formula C27H32F4N2O2 and a molecular weight of 492.56 g/mol. Its IUPAC name is 1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID147947909
Molecular FormulaC27H32F4N2O2
Molecular Weight492.56 g/mol
Exact Mass492.24
IUPAC Name1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESCOc1cc(F)ccc1C1CNCCC12CCN(C(=O)C(C)(C)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C27H32F4N2O2/c1-25(2,18-5-4-6-19(15-18)27(29,30)31)24(34)33-13-10-26(11-14-33)9-12-32-17-22(26)21-8-7-20(28)16-23(21)35-3/h4-8,15-16,22,32H,9-14,17H2,1-3H3
InChIKeyINAQPLFOHDRDEP-UHFFFAOYSA-N
XLogP5.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one (CID 147947909) is 1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one is COc1cc(F)ccc1C1CNCCC12CCN(C(=O)C(C)(C)c1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is INAQPLFOHDRDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N2O2/c1-25(2,18-5-4-6-19(15-18)27(29,30)31)24(34)33-13-10-26(11-14-33)9-12-32-17-22(26)21-8-7-20(28)16-23(21)35-3/h4-8,15-16,22,32H,9-14,17H2,1-3H3.
What are the key properties of 1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one?
1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 492.56 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 147947909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).