N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide

C26H26FN3O3 — CID 27564165

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide
SMILESO=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H26FN3O3/c27-21-9-6-19(7-10-21)26(31)28-17-23(20-8-11-24-25(16-20)33-18-32-24)30-14-12-29(13-15-30)22-4-2-1-3-5-22/h1-11,16,23H,12-15,17-18H2,(H,28,31)/t23-/m0/s1
InChIKeyBMWHALNZEJFWTK-QHCPKHFHSA-N
MW447.51 g/mol
LogP3.85
Rot. Bonds6

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide (PubChem CID 27564165) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide
PubChem CID27564165
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide
SMILESO=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H26FN3O3/c27-21-9-6-19(7-10-21)26(31)28-17-23(20-8-11-24-25(16-20)33-18-32-24)30-14-12-29(13-15-30)22-4-2-1-3-5-22/h1-11,16,23H,12-15,17-18H2,(H,28,31)/t23-/m0/s1
InChIKeyBMWHALNZEJFWTK-QHCPKHFHSA-N
XLogP3.85
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27564173
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-methylbenzamide
CID 27504949
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 92693432
1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea
CID 30673805
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 92693436
methyl N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 7177996
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27420367
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 27564399
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methoxyethyl)oxamide
CID 18574689
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-propan-2-yloxamide
CID 30673919
phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 18574673
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide
CID 30674112

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide (CID 27564165) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide is O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide?
The InChIKey is BMWHALNZEJFWTK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-21-9-6-19(7-10-21)26(31)28-17-23(20-8-11-24-25(16-20)33-18-32-24)30-14-12-29(13-15-30)22-4-2-1-3-5-22/h1-11,16,23H,12-15,17-18H2,(H,28,31)/t23-/m0/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide has a molecular weight of 447.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 27564165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).