(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide

C27H26FN3O4 — CID 25481810

IUPAC(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESO=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C27H26FN3O4/c28-20-10-12-21(13-11-20)29-26(32)25(19-6-2-1-3-7-19)30-14-16-31(17-15-30)27(33)24-18-34-22-8-4-5-9-23(22)35-24/h1-13,24-25H,14-18H2,(H,29,32)/t24-,25+/m0/s1
InChIKeyBVXWWVKROZPXCL-LOSJGSFVSA-N
MW475.52 g/mol
LogP3.49
Rot. Bonds5

About (2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide

(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide (PubChem CID 25481810) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is (2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
PubChem CID25481810
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC Name(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESO=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C27H26FN3O4/c28-20-10-12-21(13-11-20)29-26(32)25(19-6-2-1-3-7-19)30-14-16-31(17-15-30)27(33)24-18-34-22-8-4-5-9-23(22)35-24/h1-13,24-25H,14-18H2,(H,29,32)/t24-,25+/m0/s1
InChIKeyBVXWWVKROZPXCL-LOSJGSFVSA-N
XLogP3.49
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9357190
(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
CID 9357159
(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 30924380
(2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
CID 34897028
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42651433
N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide
CID 5011473
(2S)-N-(4-fluorophenyl)-2-phenyl-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 41119333
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901768
(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 32701204
3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide
CID 30101273
4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655689
4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655688

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide (CID 25481810) is (2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide is O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1.
What is the InChIKey of (2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide?
The InChIKey is BVXWWVKROZPXCL-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H26FN3O4/c28-20-10-12-21(13-11-20)29-26(32)25(19-6-2-1-3-7-19)30-14-16-31(17-15-30)27(33)24-18-34-22-8-4-5-9-23(22)35-24/h1-13,24-25H,14-18H2,(H,29,32)/t24-,25+/m0/s1.
What are the key properties of (2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide?
(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide has a molecular weight of 475.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide is sourced from PubChem (CID 25481810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).