1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

C24H28F3N3O2 — CID 45248484

IUPAC1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCN(C3CCCN(Cc4cccc5c4OCO5)C3)CC2)c1
InChIInChI=1S/C24H28F3N3O2/c25-24(26,27)19-5-2-6-20(14-19)29-10-12-30(13-11-29)21-7-3-9-28(16-21)15-18-4-1-8-22-23(18)32-17-31-22/h1-2,4-6,8,14,21H,3,7,9-13,15-17H2
InChIKeyLDBZFFJBIMVVAT-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.22
Rot. Bonds4

About 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 45248484) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID45248484
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCN(C3CCCN(Cc4cccc5c4OCO5)C3)CC2)c1
InChIInChI=1S/C24H28F3N3O2/c25-24(26,27)19-5-2-6-20(14-19)29-10-12-30(13-11-29)21-7-3-9-28(16-21)15-18-4-1-8-22-23(18)32-17-31-22/h1-2,4-6,8,14,21H,3,7,9-13,15-17H2
InChIKeyLDBZFFJBIMVVAT-UHFFFAOYSA-N
XLogP4.22
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 30723452
1-(1-ethylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 45217580
2-methoxy-6-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol
CID 29025709
4-methoxy-2-[[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenol
CID 51636167
1-[(3R)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 29255553
N,N-dimethyl-2-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetamide
CID 95726698
1-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 45171055
1-(1-cyclohexylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 56718695
methyl 2-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate
CID 95727046
N-methyl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetamide
CID 56913982
methyl 2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetate;dihydrochloride
CID 154893068
1-[1-(1-propylpiperidin-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 45213688

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 45248484) is 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine is FC(F)(F)c1cccc(N2CCN(C3CCCN(Cc4cccc5c4OCO5)C3)CC2)c1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is LDBZFFJBIMVVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c25-24(26,27)19-5-2-6-20(14-19)29-10-12-30(13-11-29)21-7-3-9-28(16-21)15-18-4-1-8-22-23(18)32-17-31-22/h1-2,4-6,8,14,21H,3,7,9-13,15-17H2.
What are the key properties of 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 447.50 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 45248484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).