8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid

C21H16ClF7N4O4 — CID 146425609

IUPAC8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CN(c2ncc(Cl)cc2F)C(=O)C2(CNC2)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15ClF4N4O2.C2HF3O2/c20-13-5-14(21)16(26-6-13)27-8-15(29)28(18(17(27)30)9-25-10-18)7-11-1-3-12(4-2-11)19(22,23)24;3-2(4,5)1(6)7/h1-6,25H,7-10H2;(H,6,7)
InChIKeyBTVVCGVTHMGFBA-UHFFFAOYSA-N
MW556.82 g/mol
LogP3.24
Rot. Bonds3

About 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid

8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid (PubChem CID 146425609) has the molecular formula C21H16ClF7N4O4 and a molecular weight of 556.82 g/mol. Its IUPAC name is 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid
PubChem CID146425609
Molecular FormulaC21H16ClF7N4O4
Molecular Weight556.82 g/mol
Exact Mass556.07
IUPAC Name8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CN(c2ncc(Cl)cc2F)C(=O)C2(CNC2)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15ClF4N4O2.C2HF3O2/c20-13-5-14(21)16(26-6-13)27-8-15(29)28(18(17(27)30)9-25-10-18)7-11-1-3-12(4-2-11)19(22,23)24;3-2(4,5)1(6)7/h1-6,25H,7-10H2;(H,6,7)
InChIKeyBTVVCGVTHMGFBA-UHFFFAOYSA-N
XLogP3.24
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.82
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid (CID 146425609) is 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CN(c2ncc(Cl)cc2F)C(=O)C2(CNC2)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid?
The InChIKey is BTVVCGVTHMGFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N4O2.C2HF3O2/c20-13-5-14(21)16(26-6-13)27-8-15(29)28(18(17(27)30)9-25-10-18)7-11-1-3-12(4-2-11)19(22,23)24;3-2(4,5)1(6)7/h1-6,25H,7-10H2;(H,6,7).
What are the key properties of 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid?
8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid has a molecular weight of 556.82 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146425609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).