3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid

C20H22FN3O2 — CID 68962701

IUPAC3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1ccc(N[C@@H]2CCCN(Cc3ccccc3)C2)nc1
InChIInChI=1S/C20H22FN3O2/c21-18(20(25)26)11-16-8-9-19(22-12-16)23-17-7-4-10-24(14-17)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,22,23)(H,25,26)/t17-/m1/s1
InChIKeyWAFGRCVCWKVCOF-QGZVFWFLSA-N
MW355.41 g/mol
LogP3.55
Rot. Bonds6

About 3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid

3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (PubChem CID 68962701) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
PubChem CID68962701
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1ccc(N[C@@H]2CCCN(Cc3ccccc3)C2)nc1
InChIInChI=1S/C20H22FN3O2/c21-18(20(25)26)11-16-8-9-19(22-12-16)23-17-7-4-10-24(14-17)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,22,23)(H,25,26)/t17-/m1/s1
InChIKeyWAFGRCVCWKVCOF-QGZVFWFLSA-N
XLogP3.55
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (CID 68962701) is 3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is O=C(O)C(F)=Cc1ccc(N[C@@H]2CCCN(Cc3ccccc3)C2)nc1.
What is the InChIKey of 3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The InChIKey is WAFGRCVCWKVCOF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22FN3O2/c21-18(20(25)26)11-16-8-9-19(22-12-16)23-17-7-4-10-24(14-17)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,22,23)(H,25,26)/t17-/m1/s1.
What are the key properties of 3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid has a molecular weight of 355.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 68962701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).