1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine

C18H30F6N2 — CID 138581113

IUPAC1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine
SMILESCC(C)(C)N1CCC(CC(C)(C)N2CCC[C@@H]2C(F)(F)F)C1C(F)(F)F
InChIInChI=1S/C18H30F6N2/c1-15(2,3)26-10-8-12(14(26)18(22,23)24)11-16(4,5)25-9-6-7-13(25)17(19,20)21/h12-14H,6-11H2,1-5H3/t12?,13-,14?/m1/s1
InChIKeyCXGKJSXDXJJNGO-ROKHWSDSSA-N
MW388.44 g/mol
LogP5.23
Rot. Bonds3

About 1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine

1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine (PubChem CID 138581113) has the molecular formula C18H30F6N2 and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine
PubChem CID138581113
Molecular FormulaC18H30F6N2
Molecular Weight388.44 g/mol
Exact Mass388.23
IUPAC Name1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine
SMILESCC(C)(C)N1CCC(CC(C)(C)N2CCC[C@@H]2C(F)(F)F)C1C(F)(F)F
InChIInChI=1S/C18H30F6N2/c1-15(2,3)26-10-8-12(14(26)18(22,23)24)11-16(4,5)25-9-6-7-13(25)17(19,20)21/h12-14H,6-11H2,1-5H3/t12?,13-,14?/m1/s1
InChIKeyCXGKJSXDXJJNGO-ROKHWSDSSA-N
XLogP5.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine?
The IUPAC name of 1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine (CID 138581113) is 1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine is CC(C)(C)N1CCC(CC(C)(C)N2CCC[C@@H]2C(F)(F)F)C1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine?
The InChIKey is CXGKJSXDXJJNGO-ROKHWSDSSA-N. The full InChI is InChI=1S/C18H30F6N2/c1-15(2,3)26-10-8-12(14(26)18(22,23)24)11-16(4,5)25-9-6-7-13(25)17(19,20)21/h12-14H,6-11H2,1-5H3/t12?,13-,14?/m1/s1.
What are the key properties of 1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine?
1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine has a molecular weight of 388.44 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-methyl-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 138581113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).