(2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid

C13H17F3N4O2 — CID 67957809

IUPAC(2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid
SMILESC[C@H]1CC[C@@H](CNc2ncc(C(F)(F)F)cn2)N(C(=O)O)C1
InChIInChI=1S/C13H17F3N4O2/c1-8-2-3-10(20(7-8)12(21)22)6-19-11-17-4-9(5-18-11)13(14,15)16/h4-5,8,10H,2-3,6-7H2,1H3,(H,21,22)(H,17,18,19)/t8-,10-/m0/s1
InChIKeyADHAQNQIMRENTN-WPRPVWTQSA-N
MW318.30 g/mol
LogP2.69
Rot. Bonds3

About (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid

(2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 67957809) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid
PubChem CID67957809
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name(2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid
SMILESC[C@H]1CC[C@@H](CNc2ncc(C(F)(F)F)cn2)N(C(=O)O)C1
InChIInChI=1S/C13H17F3N4O2/c1-8-2-3-10(20(7-8)12(21)22)6-19-11-17-4-9(5-18-11)13(14,15)16/h4-5,8,10H,2-3,6-7H2,1H3,(H,21,22)(H,17,18,19)/t8-,10-/m0/s1
InChIKeyADHAQNQIMRENTN-WPRPVWTQSA-N
XLogP2.69
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid (CID 67957809) is (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid is C[C@H]1CC[C@@H](CNc2ncc(C(F)(F)F)cn2)N(C(=O)O)C1.
What is the InChIKey of (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is ADHAQNQIMRENTN-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-8-2-3-10(20(7-8)12(21)22)6-19-11-17-4-9(5-18-11)13(14,15)16/h4-5,8,10H,2-3,6-7H2,1H3,(H,21,22)(H,17,18,19)/t8-,10-/m0/s1.
What are the key properties of (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid?
(2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 318.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67957809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).