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

C14H18F3N5O3 — CID 122003025

IUPAC1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCNc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H18F3N5O3/c15-14(16,17)10-3-4-18-12(21-10)19-5-6-20-13(25)22-7-1-2-9(8-22)11(23)24/h3-4,9H,1-2,5-8H2,(H,20,25)(H,23,24)(H,18,19,21)
InChIKeyXTXNSONZTSMAMQ-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.41
Rot. Bonds5

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

1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122003025) has the molecular formula C14H18F3N5O3 and a molecular weight of 361.32 g/mol. Its IUPAC name is 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122003025
Molecular FormulaC14H18F3N5O3
Molecular Weight361.32 g/mol
Exact Mass361.14
IUPAC Name1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCNc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H18F3N5O3/c15-14(16,17)10-3-4-18-12(21-10)19-5-6-20-13(25)22-7-1-2-9(8-22)11(23)24/h3-4,9H,1-2,5-8H2,(H,20,25)(H,23,24)(H,18,19,21)
InChIKeyXTXNSONZTSMAMQ-UHFFFAOYSA-N
XLogP1.41
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.41
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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Related Compounds

3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic Acid
CID 2811512
4-Oxo-4-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylamino]butanoic acid
CID 2796297
1-(4-Methylpyrimidin-2-YL)-N-(prop-2-EN-1-YL)piperidine-3-carboxamide
CID 3223400
1-(4-methylpyrimidin-2-yl)-N-propylpiperidine-3-carboxamide
CID 53035320
N-(3-methoxypropyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53102042
tert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate
CID 2796312
1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 45806875
N-cyclopropyl-1'-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4'-bipiperidine-3-carboxamide
CID 56871775
2-[4-Hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid
CID 66661115
2-[[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid
CID 67090566
[1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamic acid
CID 67136537
[Piperidin-4-yl-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]carbamic acid
CID 67136538

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid (CID 122003025) is 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)NCCNc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is XTXNSONZTSMAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O3/c15-14(16,17)10-3-4-18-12(21-10)19-5-6-20-13(25)22-7-1-2-9(8-22)11(23)24/h3-4,9H,1-2,5-8H2,(H,20,25)(H,23,24)(H,18,19,21).
What are the key properties of 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid?
1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 361.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122003025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).