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

C36H68F3N3 — CID 146656702

IUPAC(4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine
SMILESC[C@H]1CCN(C(C)(C)C)[C@@H](CC2C[C@@H](C(C)(C)C)C[C@@H](CC3C[C@H](C)C[C@H](C(F)(F)F)N3C(C)(C)C)N2C(C)(C)C)C1
InChIInChI=1S/C36H68F3N3/c1-24-15-16-40(33(6,7)8)27(17-24)22-29-20-26(32(3,4)5)21-30(41(29)34(9,10)11)23-28-18-25(2)19-31(36(37,38)39)42(28)35(12,13)14/h24-31H,15-23H2,1-14H3/t24-,25-,26+,27+,28?,29?,30-,31+/m0/s1
InChIKeyOMYPZKGPJXTNTN-FELXGNLGSA-N
MW599.96 g/mol
LogP9.79
Rot. Bonds4

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

(4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine (PubChem CID 146656702) has the molecular formula C36H68F3N3 and a molecular weight of 599.96 g/mol. Its IUPAC name is (4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine.

Molecular Properties

Compound Name(4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine
PubChem CID146656702
Molecular FormulaC36H68F3N3
Molecular Weight599.96 g/mol
Exact Mass599.54
IUPAC Name(4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine
SMILESC[C@H]1CCN(C(C)(C)C)[C@@H](CC2C[C@@H](C(C)(C)C)C[C@@H](CC3C[C@H](C)C[C@H](C(F)(F)F)N3C(C)(C)C)N2C(C)(C)C)C1
InChIInChI=1S/C36H68F3N3/c1-24-15-16-40(33(6,7)8)27(17-24)22-29-20-26(32(3,4)5)21-30(41(29)34(9,10)11)23-28-18-25(2)19-31(36(37,38)39)42(28)35(12,13)14/h24-31H,15-23H2,1-14H3/t24-,25-,26+,27+,28?,29?,30-,31+/m0/s1
InChIKeyOMYPZKGPJXTNTN-FELXGNLGSA-N
XLogP9.79
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.96
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine?
The IUPAC name of (4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine (CID 146656702) is (4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine.
What is the SMILES notation for (4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine?
The canonical SMILES for (4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine is C[C@H]1CCN(C(C)(C)C)[C@@H](CC2C[C@@H](C(C)(C)C)C[C@@H](CC3C[C@H](C)C[C@H](C(F)(F)F)N3C(C)(C)C)N2C(C)(C)C)C1.
What is the InChIKey of (4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine?
The InChIKey is OMYPZKGPJXTNTN-FELXGNLGSA-N. The full InChI is InChI=1S/C36H68F3N3/c1-24-15-16-40(33(6,7)8)27(17-24)22-29-20-26(32(3,4)5)21-30(41(29)34(9,10)11)23-28-18-25(2)19-31(36(37,38)39)42(28)35(12,13)14/h24-31H,15-23H2,1-14H3/t24-,25-,26+,27+,28?,29?,30-,31+/m0/s1.
What are the key properties of (4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine?
(4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine has a molecular weight of 599.96 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine is sourced from PubChem (CID 146656702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).