3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide

C22H26ClF4N3O2 — CID 169216257

IUPAC3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide
SMILESO=C(CN1CC2(CCC(CNC(=O)c3cc(F)cc(Cl)c3)CC2)C1)NC1(C(F)(F)F)CC1
InChIInChI=1S/C22H26ClF4N3O2/c23-16-7-15(8-17(24)9-16)19(32)28-10-14-1-3-20(4-2-14)12-30(13-20)11-18(31)29-21(5-6-21)22(25,26)27/h7-9,14H,1-6,10-13H2,(H,28,32)(H,29,31)
InChIKeyKLWWIBXVRMYWJZ-UHFFFAOYSA-N
MW475.91 g/mol
LogP3.91
Rot. Bonds6

About 3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide

3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide (PubChem CID 169216257) has the molecular formula C22H26ClF4N3O2 and a molecular weight of 475.91 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide
PubChem CID169216257
Molecular FormulaC22H26ClF4N3O2
Molecular Weight475.91 g/mol
Exact Mass475.16
IUPAC Name3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide
SMILESO=C(CN1CC2(CCC(CNC(=O)c3cc(F)cc(Cl)c3)CC2)C1)NC1(C(F)(F)F)CC1
InChIInChI=1S/C22H26ClF4N3O2/c23-16-7-15(8-17(24)9-16)19(32)28-10-14-1-3-20(4-2-14)12-30(13-20)11-18(31)29-21(5-6-21)22(25,26)27/h7-9,14H,1-6,10-13H2,(H,28,32)(H,29,31)
InChIKeyKLWWIBXVRMYWJZ-UHFFFAOYSA-N
XLogP3.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide?
The IUPAC name of 3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide (CID 169216257) is 3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide is O=C(CN1CC2(CCC(CNC(=O)c3cc(F)cc(Cl)c3)CC2)C1)NC1(C(F)(F)F)CC1.
What is the InChIKey of 3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide?
The InChIKey is KLWWIBXVRMYWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF4N3O2/c23-16-7-15(8-17(24)9-16)19(32)28-10-14-1-3-20(4-2-14)12-30(13-20)11-18(31)29-21(5-6-21)22(25,26)27/h7-9,14H,1-6,10-13H2,(H,28,32)(H,29,31).
What are the key properties of 3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide?
3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide has a molecular weight of 475.91 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide is sourced from PubChem (CID 169216257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).