1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde

C19H26F3N3O — CID 174719406

IUPAC1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1c1ncccc1CCN1CC[C@@H](CC(F)(F)F)C1
InChIInChI=1S/C19H26F3N3O/c20-19(21,22)12-15-6-10-24(13-15)11-7-16-4-3-8-23-18(16)25-9-2-1-5-17(25)14-26/h3-4,8,14-15,17H,1-2,5-7,9-13H2/t15-,17?/m0/s1
InChIKeyWQICPHNYKIJLRR-MYJWUSKBSA-N
MW369.43 g/mol
LogP3.46
Rot. Bonds6

About 1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde

1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde (PubChem CID 174719406) has the molecular formula C19H26F3N3O and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde
PubChem CID174719406
Molecular FormulaC19H26F3N3O
Molecular Weight369.43 g/mol
Exact Mass369.20
IUPAC Name1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1c1ncccc1CCN1CC[C@@H](CC(F)(F)F)C1
InChIInChI=1S/C19H26F3N3O/c20-19(21,22)12-15-6-10-24(13-15)11-7-16-4-3-8-23-18(16)25-9-2-1-5-17(25)14-26/h3-4,8,14-15,17H,1-2,5-7,9-13H2/t15-,17?/m0/s1
InChIKeyWQICPHNYKIJLRR-MYJWUSKBSA-N
XLogP3.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde (CID 174719406) is 1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde is O=CC1CCCCN1c1ncccc1CCN1CC[C@@H](CC(F)(F)F)C1.
What is the InChIKey of 1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde?
The InChIKey is WQICPHNYKIJLRR-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H26F3N3O/c20-19(21,22)12-15-6-10-24(13-15)11-7-16-4-3-8-23-18(16)25-9-2-1-5-17(25)14-26/h3-4,8,14-15,17H,1-2,5-7,9-13H2/t15-,17?/m0/s1.
What are the key properties of 1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde?
1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde has a molecular weight of 369.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-2-pyridinyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 174719406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).