(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate

C26H29FN2O2 — CID 86295142

IUPAC(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate
SMILESC[C@@H]1C[NH+](C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)[O-])c1ccccc1
InChIInChI=1S/C26H29FN2O2/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)/t19-,23?,25?,26-/m1/s1
InChIKeyZCGOMHNNNFPNMX-YHYDXASRSA-N
MW420.53 g/mol
LogP2.14
Rot. Bonds4

About (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate

(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate (PubChem CID 86295142) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate
PubChem CID86295142
Molecular FormulaC26H29FN2O2
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Name(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate
SMILESC[C@@H]1C[NH+](C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)[O-])c1ccccc1
InChIInChI=1S/C26H29FN2O2/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)/t19-,23?,25?,26-/m1/s1
InChIKeyZCGOMHNNNFPNMX-YHYDXASRSA-N
XLogP2.14
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate?
The IUPAC name of (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate (CID 86295142) is (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate.
What is the SMILES notation for (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate?
The canonical SMILES for (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate is C[C@@H]1C[NH+](C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)[O-])c1ccccc1.
What is the InChIKey of (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate?
The InChIKey is ZCGOMHNNNFPNMX-YHYDXASRSA-N. The full InChI is InChI=1S/C26H29FN2O2/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)/t19-,23?,25?,26-/m1/s1.
What are the key properties of (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate?
(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 86295142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).