8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one

C24H25F4N3O2 — CID 118567543

IUPAC8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one
SMILESO=C1N(c2cccnc2C(F)(F)F)CC2(CCN(CCc3ccccc3F)CC2)OC12CC2
InChIInChI=1S/C24H25F4N3O2/c25-18-5-2-1-4-17(18)7-13-30-14-10-22(11-15-30)16-31(21(32)23(33-22)8-9-23)19-6-3-12-29-20(19)24(26,27)28/h1-6,12H,7-11,13-16H2
InChIKeyQNSPFRSAEHVDGL-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.21
Rot. Bonds4

About 8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one

8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one (PubChem CID 118567543) has the molecular formula C24H25F4N3O2 and a molecular weight of 463.48 g/mol. Its IUPAC name is 8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one.

Molecular Properties

Compound Name8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one
PubChem CID118567543
Molecular FormulaC24H25F4N3O2
Molecular Weight463.48 g/mol
Exact Mass463.19
IUPAC Name8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one
SMILESO=C1N(c2cccnc2C(F)(F)F)CC2(CCN(CCc3ccccc3F)CC2)OC12CC2
InChIInChI=1S/C24H25F4N3O2/c25-18-5-2-1-4-17(18)7-13-30-14-10-22(11-15-30)16-31(21(32)23(33-22)8-9-23)19-6-3-12-29-20(19)24(26,27)28/h1-6,12H,7-11,13-16H2
InChIKeyQNSPFRSAEHVDGL-UHFFFAOYSA-N
XLogP4.21
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one?
The IUPAC name of 8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one (CID 118567543) is 8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one.
What is the SMILES notation for 8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one?
The canonical SMILES for 8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one is O=C1N(c2cccnc2C(F)(F)F)CC2(CCN(CCc3ccccc3F)CC2)OC12CC2.
What is the InChIKey of 8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one?
The InChIKey is QNSPFRSAEHVDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O2/c25-18-5-2-1-4-17(18)7-13-30-14-10-22(11-15-30)16-31(21(32)23(33-22)8-9-23)19-6-3-12-29-20(19)24(26,27)28/h1-6,12H,7-11,13-16H2.
What are the key properties of 8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one?
8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one has a molecular weight of 463.48 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one is sourced from PubChem (CID 118567543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).