(3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride

C26H30ClFN2O2 — CID 6917900

IUPAC(3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride
SMILESC[C@H]1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@@]1(C(=O)O)c1ccccc1.Cl
InChIInChI=1S/C26H29FN2O2.ClH/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20;/h2-10,19,23H,11-17H2,1H3,(H,30,31);1H/t19-,23?,25?,26-;/m0./s1
InChIKeyOICFWWJHIMKBCD-SIVZACIGSA-N
MW456.99 g/mol
LogP5.32
Rot. Bonds4

About (3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride

(3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride (PubChem CID 6917900) has the molecular formula C26H30ClFN2O2 and a molecular weight of 456.99 g/mol. Its IUPAC name is (3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride
PubChem CID6917900
Molecular FormulaC26H30ClFN2O2
Molecular Weight456.99 g/mol
Exact Mass456.20
IUPAC Name(3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride
SMILESC[C@H]1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@@]1(C(=O)O)c1ccccc1.Cl
InChIInChI=1S/C26H29FN2O2.ClH/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20;/h2-10,19,23H,11-17H2,1H3,(H,30,31);1H/t19-,23?,25?,26-;/m0./s1
InChIKeyOICFWWJHIMKBCD-SIVZACIGSA-N
XLogP5.32
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.99
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of (3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride (CID 6917900) is (3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for (3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride is C[C@H]1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@@]1(C(=O)O)c1ccccc1.Cl.
What is the InChIKey of (3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride?
The InChIKey is OICFWWJHIMKBCD-SIVZACIGSA-N. The full InChI is InChI=1S/C26H29FN2O2.ClH/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20;/h2-10,19,23H,11-17H2,1H3,(H,30,31);1H/t19-,23?,25?,26-;/m0./s1.
What are the key properties of (3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride?
(3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride has a molecular weight of 456.99 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 6917900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).