8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide

C21H18ClF4N5O3 — CID 146465201

IUPAC8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
SMILESCNC(=O)N1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18ClF4N5O3/c1-27-19(34)29-10-20(11-29)18(33)30(17-15(23)6-14(22)7-28-17)9-16(32)31(20)8-12-2-4-13(5-3-12)21(24,25)26/h2-7H,8-11H2,1H3,(H,27,34)
InChIKeySYSMYAYHGZCMTG-UHFFFAOYSA-N
MW499.85 g/mol
LogP2.66
Rot. Bonds3

About 8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide

8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide (PubChem CID 146465201) has the molecular formula C21H18ClF4N5O3 and a molecular weight of 499.85 g/mol. Its IUPAC name is 8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

Compound Name8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
PubChem CID146465201
Molecular FormulaC21H18ClF4N5O3
Molecular Weight499.85 g/mol
Exact Mass499.10
IUPAC Name8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
SMILESCNC(=O)N1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18ClF4N5O3/c1-27-19(34)29-10-20(11-29)18(33)30(17-15(23)6-14(22)7-28-17)9-16(32)31(20)8-12-2-4-13(5-3-12)21(24,25)26/h2-7H,8-11H2,1H3,(H,27,34)
InChIKeySYSMYAYHGZCMTG-UHFFFAOYSA-N
XLogP2.66
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.85
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
The IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide (CID 146465201) is 8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide.
What is the SMILES notation for 8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
The canonical SMILES for 8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide is CNC(=O)N1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
The InChIKey is SYSMYAYHGZCMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N5O3/c1-27-19(34)29-10-20(11-29)18(33)30(17-15(23)6-14(22)7-28-17)9-16(32)31(20)8-12-2-4-13(5-3-12)21(24,25)26/h2-7H,8-11H2,1H3,(H,27,34).
What are the key properties of 8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 499.85 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-3-fluoro-2-pyridinyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 146465201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).