(6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine

C42H80F3N3 — CID 146657050

IUPAC(6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine
SMILESCC(C)(C)C1CCN(C(C)(C)C)[C@@H](CC2CC(C(C)(C)C)C[C@@H](CC3CC(C(C)(C)C)C[C@H](C(F)(F)F)N3C(C)(C)C)N2C(C)(C)C)C1
InChIInChI=1S/C42H80F3N3/c1-36(2,3)28-19-20-46(39(10,11)12)31(21-28)26-32-22-29(37(4,5)6)23-33(47(32)40(13,14)15)27-34-24-30(38(7,8)9)25-35(42(43,44)45)48(34)41(16,17)18/h28-35H,19-27H2,1-18H3/t28?,29?,30?,31-,32?,33+,34?,35-/m1/s1
InChIKeySHDMXEJUXWEPLR-RSRVSHGYSA-N
MW684.12 g/mol
LogP11.84
Rot. Bonds4

About (6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine

(6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine (PubChem CID 146657050) has the molecular formula C42H80F3N3 and a molecular weight of 684.12 g/mol. Its IUPAC name is (6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine
PubChem CID146657050
Molecular FormulaC42H80F3N3
Molecular Weight684.12 g/mol
Exact Mass683.63
IUPAC Name(6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine
SMILESCC(C)(C)C1CCN(C(C)(C)C)[C@@H](CC2CC(C(C)(C)C)C[C@@H](CC3CC(C(C)(C)C)C[C@H](C(F)(F)F)N3C(C)(C)C)N2C(C)(C)C)C1
InChIInChI=1S/C42H80F3N3/c1-36(2,3)28-19-20-46(39(10,11)12)31(21-28)26-32-22-29(37(4,5)6)23-33(47(32)40(13,14)15)27-34-24-30(38(7,8)9)25-35(42(43,44)45)48(34)41(16,17)18/h28-35H,19-27H2,1-18H3/t28?,29?,30?,31-,32?,33+,34?,35-/m1/s1
InChIKeySHDMXEJUXWEPLR-RSRVSHGYSA-N
XLogP11.84
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.12
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine?
The IUPAC name of (6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine (CID 146657050) is (6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine.
What is the SMILES notation for (6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine?
The canonical SMILES for (6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine is CC(C)(C)C1CCN(C(C)(C)C)[C@@H](CC2CC(C(C)(C)C)C[C@@H](CC3CC(C(C)(C)C)C[C@H](C(F)(F)F)N3C(C)(C)C)N2C(C)(C)C)C1.
What is the InChIKey of (6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine?
The InChIKey is SHDMXEJUXWEPLR-RSRVSHGYSA-N. The full InChI is InChI=1S/C42H80F3N3/c1-36(2,3)28-19-20-46(39(10,11)12)31(21-28)26-32-22-29(37(4,5)6)23-33(47(32)40(13,14)15)27-34-24-30(38(7,8)9)25-35(42(43,44)45)48(34)41(16,17)18/h28-35H,19-27H2,1-18H3/t28?,29?,30?,31-,32?,33+,34?,35-/m1/s1.
What are the key properties of (6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine?
(6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine has a molecular weight of 684.12 g/mol, XLogP of 11.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine is sourced from PubChem (CID 146657050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).