1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid

C17H16F3N5O4 — CID 22538583

IUPAC1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(Nc3ccc(C(F)(F)F)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H16F3N5O4/c18-17(19,20)11-1-3-12(4-2-11)23-14-13(25(28)29)15(22-9-21-14)24-7-5-10(6-8-24)16(26)27/h1-4,9-10H,5-8H2,(H,26,27)(H,21,22,23)
InChIKeyJOGBMUWTSPOIGC-UHFFFAOYSA-N
MW411.34 g/mol
LogP3.45
Rot. Bonds5

About 1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 22538583) has the molecular formula C17H16F3N5O4 and a molecular weight of 411.34 g/mol. Its IUPAC name is 1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID22538583
Molecular FormulaC17H16F3N5O4
Molecular Weight411.34 g/mol
Exact Mass411.12
IUPAC Name1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(Nc3ccc(C(F)(F)F)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H16F3N5O4/c18-17(19,20)11-1-3-12(4-2-11)23-14-13(25(28)29)15(22-9-21-14)24-7-5-10(6-8-24)16(26)27/h1-4,9-10H,5-8H2,(H,26,27)(H,21,22,23)
InChIKeyJOGBMUWTSPOIGC-UHFFFAOYSA-N
XLogP3.45
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 22538583) is 1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncnc(Nc3ccc(C(F)(F)F)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is JOGBMUWTSPOIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O4/c18-17(19,20)11-1-3-12(4-2-11)23-14-13(25(28)29)15(22-9-21-14)24-7-5-10(6-8-24)16(26)27/h1-4,9-10H,5-8H2,(H,26,27)(H,21,22,23).
What are the key properties of 1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 411.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22538583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).