1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C18H16F3N3O3 — CID 4881276

IUPAC1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)13-2-4-16(22-10-13)23-5-7-24(8-6-23)17(25)12-1-3-14-15(9-12)27-11-26-14/h1-4,9-10H,5-8,11H2
InChIKeyOLWHTXWEWOFARC-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.79
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 4881276) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID4881276
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)13-2-4-16(22-10-13)23-5-7-24(8-6-23)17(25)12-1-3-14-15(9-12)27-11-26-14/h1-4,9-10H,5-8,11H2
InChIKeyOLWHTXWEWOFARC-UHFFFAOYSA-N
XLogP2.79
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(2-pyridyl)-
CID 100984
N-(2-Pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 591105
Ketone, 4-(2-pyridyl)piperazinyl 3,4,5-trimethoxyphenyl
CID 28761
(3-Methoxy-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
CID 790124
N-(3-hydroxy-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 18109412
N-(3-(4-(piperonyl)piperazin-1-yl)propyl) isonicotinamide
CID 127027739
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 127041966
(4-Ethoxy-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
CID 891507
N-(4-methylpyridin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1116221
N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 3413292
N-[2-[(3-hydroxy-2-pyridinyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 16381507
N-(3-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17394922

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 4881276) is 1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is OLWHTXWEWOFARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c19-18(20,21)13-2-4-16(22-10-13)23-5-7-24(8-6-23)17(25)12-1-3-14-15(9-12)27-11-26-14/h1-4,9-10H,5-8,11H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 379.34 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4881276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).