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

C19H26FN3O2 — CID 68959619

IUPAC3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1ccc(N[C@@H]2CCCN(C3CCCCC3)C2)nc1
InChIInChI=1S/C19H26FN3O2/c20-17(19(24)25)11-14-8-9-18(21-12-14)22-15-5-4-10-23(13-15)16-6-2-1-3-7-16/h8-9,11-12,15-16H,1-7,10,13H2,(H,21,22)(H,24,25)/t15-/m1/s1
InChIKeyWISQVDVQPYOHCN-OAHLLOKOSA-N
MW347.43 g/mol
LogP3.69
Rot. Bonds5

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

3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (PubChem CID 68959619) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
PubChem CID68959619
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1ccc(N[C@@H]2CCCN(C3CCCCC3)C2)nc1
InChIInChI=1S/C19H26FN3O2/c20-17(19(24)25)11-14-8-9-18(21-12-14)22-15-5-4-10-23(13-15)16-6-2-1-3-7-16/h8-9,11-12,15-16H,1-7,10,13H2,(H,21,22)(H,24,25)/t15-/m1/s1
InChIKeyWISQVDVQPYOHCN-OAHLLOKOSA-N
XLogP3.69
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.69
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-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid (CID 68959619) is 3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is O=C(O)C(F)=Cc1ccc(N[C@@H]2CCCN(C3CCCCC3)C2)nc1.
What is the InChIKey of 3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
The InChIKey is WISQVDVQPYOHCN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26FN3O2/c20-17(19(24)25)11-14-8-9-18(21-12-14)22-15-5-4-10-23(13-15)16-6-2-1-3-7-16/h8-9,11-12,15-16H,1-7,10,13H2,(H,21,22)(H,24,25)/t15-/m1/s1.
What are the key properties of 3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid?
3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid has a molecular weight of 347.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 68959619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).