[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate

C29H37F2NO2 — CID 71213882

IUPAC[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)N1CCC[C@H](C(c2cccc(F)c2)c2cccc(F)c2)C1
InChIInChI=1S/C29H37F2NO2/c1-19(2)26-13-12-20(3)15-27(26)34-29(33)32-14-6-9-23(18-32)28(21-7-4-10-24(30)16-21)22-8-5-11-25(31)17-22/h4-5,7-8,10-11,16-17,19-20,23,26-28H,6,9,12-15,18H2,1-3H3/t20-,23+,26+,27?/m1/s1
InChIKeyREXJCHFPCPZPSW-KIWUSDOCSA-N
MW469.62 g/mol
LogP7.41
Rot. Bonds5

About [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 71213882) has the molecular formula C29H37F2NO2 and a molecular weight of 469.62 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate
PubChem CID71213882
Molecular FormulaC29H37F2NO2
Molecular Weight469.62 g/mol
Exact Mass469.28
IUPAC Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)N1CCC[C@H](C(c2cccc(F)c2)c2cccc(F)c2)C1
InChIInChI=1S/C29H37F2NO2/c1-19(2)26-13-12-20(3)15-27(26)34-29(33)32-14-6-9-23(18-32)28(21-7-4-10-24(30)16-21)22-8-5-11-25(31)17-22/h4-5,7-8,10-11,16-17,19-20,23,26-28H,6,9,12-15,18H2,1-3H3/t20-,23+,26+,27?/m1/s1
InChIKeyREXJCHFPCPZPSW-KIWUSDOCSA-N
XLogP7.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate (CID 71213882) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)N1CCC[C@H](C(c2cccc(F)c2)c2cccc(F)c2)C1.
What is the InChIKey of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is REXJCHFPCPZPSW-KIWUSDOCSA-N. The full InChI is InChI=1S/C29H37F2NO2/c1-19(2)26-13-12-20(3)15-27(26)34-29(33)32-14-6-9-23(18-32)28(21-7-4-10-24(30)16-21)22-8-5-11-25(31)17-22/h4-5,7-8,10-11,16-17,19-20,23,26-28H,6,9,12-15,18H2,1-3H3/t20-,23+,26+,27?/m1/s1.
What are the key properties of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate?
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 469.62 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(3-fluorophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71213882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).