trans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid

C20H19FN2O2 — CID 156633893

IUPACtrans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid
SMILESNc1cccc(C#CC2(F)CC[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1
InChIInChI=1S/C20H19FN2O2/c21-20(11-9-15-7-4-8-18(22)23-15)12-10-16(19(24)25)17(13-20)14-5-2-1-3-6-14/h1-8,16-17H,10,12-13H2,(H2,22,23)(H,24,25)/t16-,17+,20?/m1/s1
InChIKeyINETYUMRYYZRRM-LIHHCBPRSA-N
MW338.38 g/mol
LogP3.39
Rot. Bonds2

About trans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid

trans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid (PubChem CID 156633893) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is trans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid
PubChem CID156633893
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Nametrans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid
SMILESNc1cccc(C#CC2(F)CC[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1
InChIInChI=1S/C20H19FN2O2/c21-20(11-9-15-7-4-8-18(22)23-15)12-10-16(19(24)25)17(13-20)14-5-2-1-3-6-14/h1-8,16-17H,10,12-13H2,(H2,22,23)(H,24,25)/t16-,17+,20?/m1/s1
InChIKeyINETYUMRYYZRRM-LIHHCBPRSA-N
XLogP3.39
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid (CID 156633893) is trans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid is Nc1cccc(C#CC2(F)CC[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1.
What is the InChIKey of trans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid?
The InChIKey is INETYUMRYYZRRM-LIHHCBPRSA-N. The full InChI is InChI=1S/C20H19FN2O2/c21-20(11-9-15-7-4-8-18(22)23-15)12-10-16(19(24)25)17(13-20)14-5-2-1-3-6-14/h1-8,16-17H,10,12-13H2,(H2,22,23)(H,24,25)/t16-,17+,20?/m1/s1.
What are the key properties of trans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid?
trans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-4-[2-(6-amino-2-pyridinyl)ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 156633893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).