5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid

C15H20F3N5O3 — CID 122122861

IUPAC5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCCNc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C15H20F3N5O3/c1-9-6-10(12(24)25)8-23(7-9)14(26)21-5-4-20-13-19-3-2-11(22-13)15(16,17)18/h2-3,9-10H,4-8H2,1H3,(H,21,26)(H,24,25)(H,19,20,22)
InChIKeyMBPSPNHHYPDYJA-UHFFFAOYSA-N
MW375.35 g/mol
LogP1.66
Rot. Bonds5

About 5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122122861) has the molecular formula C15H20F3N5O3 and a molecular weight of 375.35 g/mol. Its IUPAC name is 5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122122861
Molecular FormulaC15H20F3N5O3
Molecular Weight375.35 g/mol
Exact Mass375.15
IUPAC Name5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCCNc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C15H20F3N5O3/c1-9-6-10(12(24)25)8-23(7-9)14(26)21-5-4-20-13-19-3-2-11(22-13)15(16,17)18/h2-3,9-10H,4-8H2,1H3,(H,21,26)(H,24,25)(H,19,20,22)
InChIKeyMBPSPNHHYPDYJA-UHFFFAOYSA-N
XLogP1.66
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid (CID 122122861) is 5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCCNc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is MBPSPNHHYPDYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O3/c1-9-6-10(12(24)25)8-23(7-9)14(26)21-5-4-20-13-19-3-2-11(22-13)15(16,17)18/h2-3,9-10H,4-8H2,1H3,(H,21,26)(H,24,25)(H,19,20,22).
What are the key properties of 5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 375.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122122861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).