N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide

C23H27FN3O3+ — CID 7178014

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
SMILESO=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)C1CC1
InChIInChI=1S/C23H26FN3O3/c24-18-3-1-2-4-19(18)26-9-11-27(12-10-26)20(14-25-23(28)16-5-6-16)17-7-8-21-22(13-17)30-15-29-21/h1-4,7-8,13,16,20H,5-6,9-12,14-15H2,(H,25,28)/p+1/t20-/m1/s1
InChIKeyRXIMBLPRZSVPPM-HXUWFJFHSA-O
MW412.49 g/mol
LogP1.53
Rot. Bonds6

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide (PubChem CID 7178014) has the molecular formula C23H27FN3O3+ and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
PubChem CID7178014
Molecular FormulaC23H27FN3O3+
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
SMILESO=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)C1CC1
InChIInChI=1S/C23H26FN3O3/c24-18-3-1-2-4-19(18)26-9-11-27(12-10-26)20(14-25-23(28)16-5-6-16)17-7-8-21-22(13-17)30-15-29-21/h1-4,7-8,13,16,20H,5-6,9-12,14-15H2,(H,25,28)/p+1/t20-/m1/s1
InChIKeyRXIMBLPRZSVPPM-HXUWFJFHSA-O
XLogP1.53
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide
CID 7177924
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide
CID 18574731
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide
CID 7285917
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7285628
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 18574716
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]cyclopropanecarboxamide
CID 16809916
N-[2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-pyridin-3-ylethyl]-2-methylpropanamide
CID 4067157
N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide
CID 30673964
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574726
N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 30673967
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide
CID 7285932

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide (CID 7178014) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide is O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1)C1CC1.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide?
The InChIKey is RXIMBLPRZSVPPM-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H26FN3O3/c24-18-3-1-2-4-19(18)26-9-11-27(12-10-26)20(14-25-23(28)16-5-6-16)17-7-8-21-22(13-17)30-15-29-21/h1-4,7-8,13,16,20H,5-6,9-12,14-15H2,(H,25,28)/p+1/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 412.49 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 7178014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).