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

C30H36F4N2O3 — CID 146834219

IUPAC1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C)(C(=O)N1CCC2(CCNCC2c2ccc(F)cc2O[C@@H]2CCOC2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H36F4N2O3/c1-28(2,20-4-3-5-21(16-20)30(32,33)34)27(37)36-13-10-29(11-14-36)9-12-35-18-25(29)24-7-6-22(31)17-26(24)39-23-8-15-38-19-23/h3-7,16-17,23,25,35H,8-15,18-19H2,1-2H3/t23-,25?/m1/s1
InChIKeySEUJJRXLNUVAKR-XQZUBTRRSA-N
MW548.62 g/mol
LogP5.68
Rot. Bonds5

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

1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 146834219) has the molecular formula C30H36F4N2O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-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-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID146834219
Molecular FormulaC30H36F4N2O3
Molecular Weight548.62 g/mol
Exact Mass548.27
IUPAC Name1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C)(C(=O)N1CCC2(CCNCC2c2ccc(F)cc2O[C@@H]2CCOC2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H36F4N2O3/c1-28(2,20-4-3-5-21(16-20)30(32,33)34)27(37)36-13-10-29(11-14-36)9-12-35-18-25(29)24-7-6-22(31)17-26(24)39-23-8-15-38-19-23/h3-7,16-17,23,25,35H,8-15,18-19H2,1-2H3/t23-,25?/m1/s1
InChIKeySEUJJRXLNUVAKR-XQZUBTRRSA-N
XLogP5.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-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-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one (CID 146834219) is 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-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-[(3R)-oxolan-3-yl]oxyphenyl]-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-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one is CC(C)(C(=O)N1CCC2(CCNCC2c2ccc(F)cc2O[C@@H]2CCOC2)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is SEUJJRXLNUVAKR-XQZUBTRRSA-N. The full InChI is InChI=1S/C30H36F4N2O3/c1-28(2,20-4-3-5-21(16-20)30(32,33)34)27(37)36-13-10-29(11-14-36)9-12-35-18-25(29)24-7-6-22(31)17-26(24)39-23-8-15-38-19-23/h3-7,16-17,23,25,35H,8-15,18-19H2,1-2H3/t23-,25?/m1/s1.
What are the key properties of 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one?
1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 548.62 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 146834219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).