[8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone

C21H18ClF6N3O2 — CID 4594162

IUPAC[8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2
InChIInChI=1S/C21H18ClF6N3O2/c22-16-11-15(21(26,27)28)12-29-17(16)30-6-4-19(5-7-30)31(8-9-33-19)18(32)13-2-1-3-14(10-13)20(23,24)25/h1-3,10-12H,4-9H2
InChIKeyQLWZMSVORJPWAC-UHFFFAOYSA-N
MW493.84 g/mol
LogP5.24
Rot. Bonds2

About [8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone

[8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 4594162) has the molecular formula C21H18ClF6N3O2 and a molecular weight of 493.84 g/mol. Its IUPAC name is [8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID4594162
Molecular FormulaC21H18ClF6N3O2
Molecular Weight493.84 g/mol
Exact Mass493.10
IUPAC Name[8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2
InChIInChI=1S/C21H18ClF6N3O2/c22-16-11-15(21(26,27)28)12-29-17(16)30-6-4-19(5-7-30)31(8-9-33-19)18(32)13-2-1-3-14(10-13)20(23,24)25/h1-3,10-12H,4-9H2
InChIKeyQLWZMSVORJPWAC-UHFFFAOYSA-N
XLogP5.24
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.84
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 4594162) is [8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2.
What is the InChIKey of [8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is QLWZMSVORJPWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF6N3O2/c22-16-11-15(21(26,27)28)12-29-17(16)30-6-4-19(5-7-30)31(8-9-33-19)18(32)13-2-1-3-14(10-13)20(23,24)25/h1-3,10-12H,4-9H2.
What are the key properties of [8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
[8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 493.84 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 4594162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).