2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide

C24H30FN4O2+ — CID 8732740

IUPAC2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCc1cc(/C=C/C(=O)N2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)c(C)n1C1CC1
InChIInChI=1S/C24H29FN4O2/c1-17-14-19(18(2)29(17)22-7-8-22)6-9-24(31)28-12-10-27(11-13-28)16-23(30)26-21-5-3-4-20(25)15-21/h3-6,9,14-15,22H,7-8,10-13,16H2,1-2H3,(H,26,30)/p+1/b9-6+
InChIKeyGLIMRNQJSYBMCC-RMKNXTFCSA-O
MW425.53 g/mol
LogP1.96
Rot. Bonds6

About 2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 8732740) has the molecular formula C24H30FN4O2+ and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID8732740
Molecular FormulaC24H30FN4O2+
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCc1cc(/C=C/C(=O)N2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)c(C)n1C1CC1
InChIInChI=1S/C24H29FN4O2/c1-17-14-19(18(2)29(17)22-7-8-22)6-9-24(31)28-12-10-27(11-13-28)16-23(30)26-21-5-3-4-20(25)15-21/h3-6,9,14-15,22H,7-8,10-13,16H2,1-2H3,(H,26,30)/p+1/b9-6+
InChIKeyGLIMRNQJSYBMCC-RMKNXTFCSA-O
XLogP1.96
TPSA58.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9020376
2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 154775298
N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021906
(E)-N-(3-acetamidophenyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 17487318
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8732738
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate
CID 9225296
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9214271
2-[4-(3,4-dichlorobenzoyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020364
(2-anilino-2-oxoethyl) (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698528
N-(3-fluorophenyl)-2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-ium-1-yl]acetamide
CID 9020358
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one
CID 8732836

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide (CID 8732740) is 2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide is Cc1cc(/C=C/C(=O)N2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)c(C)n1C1CC1.
What is the InChIKey of 2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is GLIMRNQJSYBMCC-RMKNXTFCSA-O. The full InChI is InChI=1S/C24H29FN4O2/c1-17-14-19(18(2)29(17)22-7-8-22)6-9-24(31)28-12-10-27(11-13-28)16-23(30)26-21-5-3-4-20(25)15-21/h3-6,9,14-15,22H,7-8,10-13,16H2,1-2H3,(H,26,30)/p+1/b9-6+.
What are the key properties of 2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 425.53 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 8732740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).