2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

C23H25F3N4O3 — CID 51361395

IUPAC2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C(C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H25F3N4O3/c24-23(25,26)16-3-6-20(27-14-16)29-7-9-30(10-8-29)21(15-1-2-15)22(31)28-17-4-5-18-19(13-17)33-12-11-32-18/h3-6,13-15,21H,1-2,7-12H2,(H,28,31)
InChIKeyWRQOMIKNXTUNKU-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.41
Rot. Bonds5

About 2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 51361395) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
PubChem CID51361395
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C(C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H25F3N4O3/c24-23(25,26)16-3-6-20(27-14-16)29-7-9-30(10-8-29)21(15-1-2-15)22(31)28-17-4-5-18-19(13-17)33-12-11-32-18/h3-6,13-15,21H,1-2,7-12H2,(H,28,31)
InChIKeyWRQOMIKNXTUNKU-UHFFFAOYSA-N
XLogP3.41
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The IUPAC name of 2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 51361395) is 2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is O=C(Nc1ccc2c(c1)OCCO2)C(C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The InChIKey is WRQOMIKNXTUNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c24-23(25,26)16-3-6-20(27-14-16)29-7-9-30(10-8-29)21(15-1-2-15)22(31)28-17-4-5-18-19(13-17)33-12-11-32-18/h3-6,13-15,21H,1-2,7-12H2,(H,28,31).
What are the key properties of 2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 462.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 51361395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).