1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine

C27H51F3N2 — CID 146657059

IUPAC1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine
SMILESCC(C)(C)C1CCN(C(C)(C)C)CC1CCC(C)(C)C1CC(C(F)(F)F)N(C(C)(C)C)C1
InChIInChI=1S/C27H51F3N2/c1-23(2,3)21-13-15-31(24(4,5)6)17-19(21)12-14-26(10,11)20-16-22(27(28,29)30)32(18-20)25(7,8)9/h19-22H,12-18H2,1-11H3
InChIKeyWTYWDPQQYUBWMD-UHFFFAOYSA-N
MW460.71 g/mol
LogP7.63
Rot. Bonds4

About 1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine

1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine (PubChem CID 146657059) has the molecular formula C27H51F3N2 and a molecular weight of 460.71 g/mol. Its IUPAC name is 1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine.

Molecular Properties

Compound Name1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine
PubChem CID146657059
Molecular FormulaC27H51F3N2
Molecular Weight460.71 g/mol
Exact Mass460.40
IUPAC Name1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine
SMILESCC(C)(C)C1CCN(C(C)(C)C)CC1CCC(C)(C)C1CC(C(F)(F)F)N(C(C)(C)C)C1
InChIInChI=1S/C27H51F3N2/c1-23(2,3)21-13-15-31(24(4,5)6)17-19(21)12-14-26(10,11)20-16-22(27(28,29)30)32(18-20)25(7,8)9/h19-22H,12-18H2,1-11H3
InChIKeyWTYWDPQQYUBWMD-UHFFFAOYSA-N
XLogP7.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine?
The IUPAC name of 1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine (CID 146657059) is 1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine.
What is the SMILES notation for 1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine?
The canonical SMILES for 1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine is CC(C)(C)C1CCN(C(C)(C)C)CC1CCC(C)(C)C1CC(C(F)(F)F)N(C(C)(C)C)C1.
What is the InChIKey of 1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine?
The InChIKey is WTYWDPQQYUBWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51F3N2/c1-23(2,3)21-13-15-31(24(4,5)6)17-19(21)12-14-26(10,11)20-16-22(27(28,29)30)32(18-20)25(7,8)9/h19-22H,12-18H2,1-11H3.
What are the key properties of 1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine?
1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine has a molecular weight of 460.71 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-3-[3-[1-tert-butyl-5-(trifluoromethyl)pyrrolidin-3-yl]-3-methylbutyl]piperidine is sourced from PubChem (CID 146657059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).