4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine

C32H42F6N2 — CID 126626551

IUPAC4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine
SMILESCN1CCC(c2c(CC(C)(C)c3ccc(C(F)(F)F)cc3C3CCCN3)cc(C(F)(F)F)cc2C(C)(C)C)CC1
InChIInChI=1S/C32H42F6N2/c1-29(2,3)26-18-23(32(36,37)38)16-21(28(26)20-11-14-40(6)15-12-20)19-30(4,5)25-10-9-22(31(33,34)35)17-24(25)27-8-7-13-39-27/h9-10,16-18,20,27,39H,7-8,11-15,19H2,1-6H3
InChIKeyIIHQQSAWLLTSNE-UHFFFAOYSA-N
MW568.69 g/mol
LogP8.78
Rot. Bonds5

About 4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine

4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine (PubChem CID 126626551) has the molecular formula C32H42F6N2 and a molecular weight of 568.69 g/mol. Its IUPAC name is 4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine
PubChem CID126626551
Molecular FormulaC32H42F6N2
Molecular Weight568.69 g/mol
Exact Mass568.33
IUPAC Name4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine
SMILESCN1CCC(c2c(CC(C)(C)c3ccc(C(F)(F)F)cc3C3CCCN3)cc(C(F)(F)F)cc2C(C)(C)C)CC1
InChIInChI=1S/C32H42F6N2/c1-29(2,3)26-18-23(32(36,37)38)16-21(28(26)20-11-14-40(6)15-12-20)19-30(4,5)25-10-9-22(31(33,34)35)17-24(25)27-8-7-13-39-27/h9-10,16-18,20,27,39H,7-8,11-15,19H2,1-6H3
InChIKeyIIHQQSAWLLTSNE-UHFFFAOYSA-N
XLogP8.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine?
The IUPAC name of 4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine (CID 126626551) is 4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine.
What is the SMILES notation for 4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine?
The canonical SMILES for 4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine is CN1CCC(c2c(CC(C)(C)c3ccc(C(F)(F)F)cc3C3CCCN3)cc(C(F)(F)F)cc2C(C)(C)C)CC1.
What is the InChIKey of 4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine?
The InChIKey is IIHQQSAWLLTSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F6N2/c1-29(2,3)26-18-23(32(36,37)38)16-21(28(26)20-11-14-40(6)15-12-20)19-30(4,5)25-10-9-22(31(33,34)35)17-24(25)27-8-7-13-39-27/h9-10,16-18,20,27,39H,7-8,11-15,19H2,1-6H3.
What are the key properties of 4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine?
4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine has a molecular weight of 568.69 g/mol, XLogP of 8.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine is sourced from PubChem (CID 126626551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).