9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C23H18F8N2O3 — CID 10279701

IUPAC9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1NCC(c2cccc(F)c2F)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C23H18F8N2O3/c24-17-3-1-2-15(18(17)25)16-11-32-20(35)36-21(16)4-6-33(7-5-21)19(34)12-8-13(22(26,27)28)10-14(9-12)23(29,30)31/h1-3,8-10,16H,4-7,11H2,(H,32,35)
InChIKeyXJXLCXAGRLBBSN-UHFFFAOYSA-N
MW522.39 g/mol
LogP5.50
Rot. Bonds2

About 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 10279701) has the molecular formula C23H18F8N2O3 and a molecular weight of 522.39 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID10279701
Molecular FormulaC23H18F8N2O3
Molecular Weight522.39 g/mol
Exact Mass522.12
IUPAC Name9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1NCC(c2cccc(F)c2F)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C23H18F8N2O3/c24-17-3-1-2-15(18(17)25)16-11-32-20(35)36-21(16)4-6-33(7-5-21)19(34)12-8-13(22(26,27)28)10-14(9-12)23(29,30)31/h1-3,8-10,16H,4-7,11H2,(H,32,35)
InChIKeyXJXLCXAGRLBBSN-UHFFFAOYSA-N
XLogP5.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.39
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 10279701) is 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is O=C1NCC(c2cccc(F)c2F)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1.
What is the InChIKey of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is XJXLCXAGRLBBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F8N2O3/c24-17-3-1-2-15(18(17)25)16-11-32-20(35)36-21(16)4-6-33(7-5-21)19(34)12-8-13(22(26,27)28)10-14(9-12)23(29,30)31/h1-3,8-10,16H,4-7,11H2,(H,32,35).
What are the key properties of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 522.39 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,3-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 10279701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).