[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C24H27F3N4O3 — CID 52978396

IUPAC[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(C1CNNC1c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3N4O3/c25-24(26,27)18-4-1-16(2-5-18)15-30-7-9-31(10-8-30)23(32)19-14-28-29-22(19)17-3-6-20-21(13-17)34-12-11-33-20/h1-6,13,19,22,28-29H,7-12,14-15H2
InChIKeyMAEVEUVATOADJM-UHFFFAOYSA-N
MW476.50 g/mol
LogP2.59
Rot. Bonds4

About [3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 52978396) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID52978396
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(C1CNNC1c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3N4O3/c25-24(26,27)18-4-1-16(2-5-18)15-30-7-9-31(10-8-30)23(32)19-14-28-29-22(19)17-3-6-20-21(13-17)34-12-11-33-20/h1-6,13,19,22,28-29H,7-12,14-15H2
InChIKeyMAEVEUVATOADJM-UHFFFAOYSA-N
XLogP2.59
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)pyrazolidin-4-yl]methanone
CID 52978390
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
[3,5-bis(trifluoromethyl)phenyl]-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31362166
(5-cyclopropylpyrazolidin-3-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 74658805
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17087387
[4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 26787762
1-[4-[3-(4-fluorophenyl)pyrazolidine-4-carbonyl]piperazin-1-yl]ethanone
CID 134057149
1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78866185
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
(4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838208
(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55432841
N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
CID 78884393

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 52978396) is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is O=C(C1CNNC1c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is MAEVEUVATOADJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c25-24(26,27)18-4-1-16(2-5-18)15-30-7-9-31(10-8-30)23(32)19-14-28-29-22(19)17-3-6-20-21(13-17)34-12-11-33-20/h1-6,13,19,22,28-29H,7-12,14-15H2.
What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 476.50 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidin-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 52978396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).