8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride

C21H16Cl2F3N3O3 — CID 146425621

IUPAC8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride
SMILESO=C(Cl)C1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)F)cc1
InChIInChI=1S/C21H16Cl2F3N3O3/c22-14-5-15(24)19(27-8-14)28-10-16(30)29(9-11-1-3-12(4-2-11)18(25)26)21(20(28)32)6-13(7-21)17(23)31/h1-5,8,13,18H,6-7,9-10H2
InChIKeySRLCQDUGLXWILV-UHFFFAOYSA-N
MW486.28 g/mol
LogP4.10
Rot. Bonds5

About 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride

8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride (PubChem CID 146425621) has the molecular formula C21H16Cl2F3N3O3 and a molecular weight of 486.28 g/mol. Its IUPAC name is 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride.

Molecular Properties

Compound Name8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride
PubChem CID146425621
Molecular FormulaC21H16Cl2F3N3O3
Molecular Weight486.28 g/mol
Exact Mass485.05
IUPAC Name8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride
SMILESO=C(Cl)C1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)F)cc1
InChIInChI=1S/C21H16Cl2F3N3O3/c22-14-5-15(24)19(27-8-14)28-10-16(30)29(9-11-1-3-12(4-2-11)18(25)26)21(20(28)32)6-13(7-21)17(23)31/h1-5,8,13,18H,6-7,9-10H2
InChIKeySRLCQDUGLXWILV-UHFFFAOYSA-N
XLogP4.10
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.28
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride?
The IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride (CID 146425621) is 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride.
What is the SMILES notation for 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride?
The canonical SMILES for 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride is O=C(Cl)C1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)F)cc1.
What is the InChIKey of 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride?
The InChIKey is SRLCQDUGLXWILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O3/c22-14-5-15(24)19(27-8-14)28-10-16(30)29(9-11-1-3-12(4-2-11)18(25)26)21(20(28)32)6-13(7-21)17(23)31/h1-5,8,13,18H,6-7,9-10H2.
What are the key properties of 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride?
8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride has a molecular weight of 486.28 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride is sourced from PubChem (CID 146425621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).