1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine

C22H31F3N2 — CID 126749255

IUPAC1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine
SMILESC=C(C1CCN(C(C)(C)C)C1)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H31F3N2/c1-16(19-11-14-27(15-19)21(2,3)4)26-12-9-18(10-13-26)17-5-7-20(8-6-17)22(23,24)25/h5-8,18-19H,1,9-15H2,2-4H3
InChIKeyRFPYREPQSJERPL-UHFFFAOYSA-N
MW380.50 g/mol
LogP5.52
Rot. Bonds3

About 1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine

1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine (PubChem CID 126749255) has the molecular formula C22H31F3N2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine
PubChem CID126749255
Molecular FormulaC22H31F3N2
Molecular Weight380.50 g/mol
Exact Mass380.24
IUPAC Name1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine
SMILESC=C(C1CCN(C(C)(C)C)C1)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H31F3N2/c1-16(19-11-14-27(15-19)21(2,3)4)26-12-9-18(10-13-26)17-5-7-20(8-6-17)22(23,24)25/h5-8,18-19H,1,9-15H2,2-4H3
InChIKeyRFPYREPQSJERPL-UHFFFAOYSA-N
XLogP5.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethenyl]pyrrolidin-1-yl]-1H-pyrrole
CID 126749190
1-[1-(4-methylphenyl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 156560783
(1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 144968407
(2R,3R)-2-hydroxy-3-methyl-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butanamide
CID 162583231
1-ethyl-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 57299449
[(2S,4S)-2-methylpiperidin-4-yl]-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;hydrochloride
CID 120641199
4-(1-tert-butylpyrrolidin-3-yl)aniline
CID 67250052
3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 120874023
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid
CID 120551044
3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
CID 167935858
(2R)-1-tert-butyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 175550564
(2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione
CID 143478549

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine (CID 126749255) is 1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine is C=C(C1CCN(C(C)(C)C)C1)N1CCC(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is RFPYREPQSJERPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2/c1-16(19-11-14-27(15-19)21(2,3)4)26-12-9-18(10-13-26)17-5-7-20(8-6-17)22(23,24)25/h5-8,18-19H,1,9-15H2,2-4H3.
What are the key properties of 1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine?
1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 380.50 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 126749255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).