1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone

C20H21F3N4O3 — CID 162748585

IUPAC1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCCNc1cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2C(F)(F)F)ncn1
InChIInChI=1S/C20H21F3N4O3/c1-2-24-18-8-15(25-10-26-18)13-5-6-27(9-14(13)20(21,22)23)19(28)12-3-4-16-17(7-12)30-11-29-16/h3-4,7-8,10,13-14H,2,5-6,9,11H2,1H3,(H,24,25,26)
InChIKeyXKIXBYDZBLFZAZ-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.45
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 162748585) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID162748585
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCCNc1cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2C(F)(F)F)ncn1
InChIInChI=1S/C20H21F3N4O3/c1-2-24-18-8-15(25-10-26-18)13-5-6-27(9-14(13)20(21,22)23)19(28)12-3-4-16-17(7-12)30-11-29-16/h3-4,7-8,10,13-14H,2,5-6,9,11H2,1H3,(H,24,25,26)
InChIKeyXKIXBYDZBLFZAZ-UHFFFAOYSA-N
XLogP3.45
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-Pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 591105
Aminopyrimidine amide, 20
CID 16118324
[4-[2-Amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]-1-piperidyl]-(1,3-benzodioxol-5-yl)methanone
CID 10173681
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(4-bromobenzyl)pyrimidin-2-amine
CID 21851531
2-((R)-4-(2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl)-1-isobutyrylpiperazin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16115744
N-(4-methylpyridin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1116221
N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 3413292
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(2,5-dimethoxybenzyl)pyrimidin-2-amine
CID 25147689
4-{1-[(3,4-Dimethoxyphenyl)carbonyl]piperidin-4-yl}-6-(4-methoxybenzyl)pyrimidin-2-amine
CID 44275609
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-benzylpyrimidin-2-amine
CID 44588032
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(3-methoxybenzyl)pyrimidin-2-amine
CID 44588033
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(3,4-dimethoxybenzyl)pyrimidin-2-amine
CID 44588098

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone (CID 162748585) is 1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone is CCNc1cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2C(F)(F)F)ncn1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is XKIXBYDZBLFZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-2-24-18-8-15(25-10-26-18)13-5-6-27(9-14(13)20(21,22)23)19(28)12-3-4-16-17(7-12)30-11-29-16/h3-4,7-8,10,13-14H,2,5-6,9,11H2,1H3,(H,24,25,26).
What are the key properties of 1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 422.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[6-(ethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 162748585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).