N-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide

C17H11ClF3N5O5 — CID 38665707

IUPACN-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide
SMILESCn1c(=O)n(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(=O)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C17H11ClF3N5O5/c1-24-14-9(3-5-12(23-14)17(19,20)21)15(28)25(16(24)29)7-13(27)22-11-6-8(26(30)31)2-4-10(11)18/h2-6H,7H2,1H3,(H,22,27)
InChIKeyIYQQDMKANTYUQU-UHFFFAOYSA-N
MW457.75 g/mol
LogP2.31
Rot. Bonds4

About N-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide

N-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 38665707) has the molecular formula C17H11ClF3N5O5 and a molecular weight of 457.75 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID38665707
Molecular FormulaC17H11ClF3N5O5
Molecular Weight457.75 g/mol
Exact Mass457.04
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide
SMILESCn1c(=O)n(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(=O)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C17H11ClF3N5O5/c1-24-14-9(3-5-12(23-14)17(19,20)21)15(28)25(16(24)29)7-13(27)22-11-6-8(26(30)31)2-4-10(11)18/h2-6H,7H2,1H3,(H,22,27)
InChIKeyIYQQDMKANTYUQU-UHFFFAOYSA-N
XLogP2.31
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.75
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide (CID 38665707) is N-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide is Cn1c(=O)n(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(=O)c2ccc(C(F)(F)F)nc21.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is IYQQDMKANTYUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N5O5/c1-24-14-9(3-5-12(23-14)17(19,20)21)15(28)25(16(24)29)7-13(27)22-11-6-8(26(30)31)2-4-10(11)18/h2-6H,7H2,1H3,(H,22,27).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide?
N-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 457.75 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 38665707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).