(2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid

C17H21F3N4O3 — CID 119073452

IUPAC(2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid
SMILESO=C(N[C@@H]1CN[C@H](C(=O)O)C1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H21F3N4O3/c18-17(19,20)11-1-2-14(22-8-11)24-5-3-10(4-6-24)15(25)23-12-7-13(16(26)27)21-9-12/h1-2,8,10,12-13,21H,3-7,9H2,(H,23,25)(H,26,27)/t12-,13-/m0/s1
InChIKeyUWUCAOOVNKZUQR-STQMWFEESA-N
MW386.37 g/mol
LogP1.25
Rot. Bonds4

About (2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 119073452) has the molecular formula C17H21F3N4O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is (2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID119073452
Molecular FormulaC17H21F3N4O3
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC Name(2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid
SMILESO=C(N[C@@H]1CN[C@H](C(=O)O)C1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H21F3N4O3/c18-17(19,20)11-1-2-14(22-8-11)24-5-3-10(4-6-24)15(25)23-12-7-13(16(26)27)21-9-12/h1-2,8,10,12-13,21H,3-7,9H2,(H,23,25)(H,26,27)/t12-,13-/m0/s1
InChIKeyUWUCAOOVNKZUQR-STQMWFEESA-N
XLogP1.25
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid (CID 119073452) is (2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid is O=C(N[C@@H]1CN[C@H](C(=O)O)C1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is UWUCAOOVNKZUQR-STQMWFEESA-N. The full InChI is InChI=1S/C17H21F3N4O3/c18-17(19,20)11-1-2-14(22-8-11)24-5-3-10(4-6-24)15(25)23-12-7-13(16(26)27)21-9-12/h1-2,8,10,12-13,21H,3-7,9H2,(H,23,25)(H,26,27)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 386.37 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119073452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).