(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid

C18H23F2NO2 — CID 68754709

IUPAC(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCC(F)(F)C1
InChIInChI=1S/C18H23F2NO2/c19-18(20)9-4-7-15(12-18)16-11-14(8-10-21(16)17(22)23)13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12H2,(H,22,23)/t14-,15?,16+/m1/s1
InChIKeyOJMFDXCQJKDOKI-TUOGLVOQSA-N
MW323.38 g/mol
LogP4.74
Rot. Bonds2

About (2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid

(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid (PubChem CID 68754709) has the molecular formula C18H23F2NO2 and a molecular weight of 323.38 g/mol. Its IUPAC name is (2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid
PubChem CID68754709
Molecular FormulaC18H23F2NO2
Molecular Weight323.38 g/mol
Exact Mass323.17
IUPAC Name(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCC(F)(F)C1
InChIInChI=1S/C18H23F2NO2/c19-18(20)9-4-7-15(12-18)16-11-14(8-10-21(16)17(22)23)13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12H2,(H,22,23)/t14-,15?,16+/m1/s1
InChIKeyOJMFDXCQJKDOKI-TUOGLVOQSA-N
XLogP4.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid (CID 68754709) is (2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid is O=C(O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCC(F)(F)C1.
What is the InChIKey of (2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is OJMFDXCQJKDOKI-TUOGLVOQSA-N. The full InChI is InChI=1S/C18H23F2NO2/c19-18(20)9-4-7-15(12-18)16-11-14(8-10-21(16)17(22)23)13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12H2,(H,22,23)/t14-,15?,16+/m1/s1.
What are the key properties of (2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid?
(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 323.38 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 68754709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).