5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one

C27H29F4N3O5 — CID 147704097

IUPAC5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one
SMILESO=C1NCC(c2ccc(F)cc2O[C@H]2CCOC2)C2(CCN(C(=O)Cc3ccccc3OC(F)(F)F)CC2)N1
InChIInChI=1S/C27H29F4N3O5/c28-18-5-6-20(23(14-18)38-19-7-12-37-16-19)21-15-32-25(36)33-26(21)8-10-34(11-9-26)24(35)13-17-3-1-2-4-22(17)39-27(29,30)31/h1-6,14,19,21H,7-13,15-16H2,(H2,32,33,36)/t19-,21?/m0/s1
InChIKeyGTKXRQKGBQHXLF-ZQRQZVKFSA-N
MW551.54 g/mol
LogP3.89
Rot. Bonds6

About 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one

5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one (PubChem CID 147704097) has the molecular formula C27H29F4N3O5 and a molecular weight of 551.54 g/mol. Its IUPAC name is 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one
PubChem CID147704097
Molecular FormulaC27H29F4N3O5
Molecular Weight551.54 g/mol
Exact Mass551.20
IUPAC Name5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one
SMILESO=C1NCC(c2ccc(F)cc2O[C@H]2CCOC2)C2(CCN(C(=O)Cc3ccccc3OC(F)(F)F)CC2)N1
InChIInChI=1S/C27H29F4N3O5/c28-18-5-6-20(23(14-18)38-19-7-12-37-16-19)21-15-32-25(36)33-26(21)8-10-34(11-9-26)24(35)13-17-3-1-2-4-22(17)39-27(29,30)31/h1-6,14,19,21H,7-13,15-16H2,(H2,32,33,36)/t19-,21?/m0/s1
InChIKeyGTKXRQKGBQHXLF-ZQRQZVKFSA-N
XLogP3.89
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
The IUPAC name of 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one (CID 147704097) is 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
The canonical SMILES for 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one is O=C1NCC(c2ccc(F)cc2O[C@H]2CCOC2)C2(CCN(C(=O)Cc3ccccc3OC(F)(F)F)CC2)N1.
What is the InChIKey of 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is GTKXRQKGBQHXLF-ZQRQZVKFSA-N. The full InChI is InChI=1S/C27H29F4N3O5/c28-18-5-6-20(23(14-18)38-19-7-12-37-16-19)21-15-32-25(36)33-26(21)8-10-34(11-9-26)24(35)13-17-3-1-2-4-22(17)39-27(29,30)31/h1-6,14,19,21H,7-13,15-16H2,(H2,32,33,36)/t19-,21?/m0/s1.
What are the key properties of 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 551.54 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 147704097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).