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

C21H26FN5O2 — CID 9020299

IUPACN-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C21H26FN5O2/c1-15-19(16(2)25(3)24-15)7-8-21(29)27-11-9-26(10-12-27)14-20(28)23-18-6-4-5-17(22)13-18/h4-8,13H,9-12,14H2,1-3H3,(H,23,28)/b8-7+
InChIKeyAKMRYMTXHQJXJA-BQYQJAHWSA-N
MW399.47 g/mol
LogP1.97
Rot. Bonds5

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

N-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide (PubChem CID 9020299) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
PubChem CID9020299
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC NameN-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C21H26FN5O2/c1-15-19(16(2)25(3)24-15)7-8-21(29)27-11-9-26(10-12-27)14-20(28)23-18-6-4-5-17(22)13-18/h4-8,13H,9-12,14H2,1-3H3,(H,23,28)/b8-7+
InChIKeyAKMRYMTXHQJXJA-BQYQJAHWSA-N
XLogP1.97
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020095
N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 9020377
N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 9020153
2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide
CID 31349046
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
N-(3-fluorophenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 17449744
N-(3-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 27855792
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 33266958
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
N-(3-fluorophenyl)-2-[4-(3-methylbut-2-enyl)piperazin-1-yl]acetamide
CID 8690682
N-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetamide
CID 8711083
N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 30458912

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide (CID 9020299) is N-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide is Cc1nn(C)c(C)c1/C=C/C(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide?
The InChIKey is AKMRYMTXHQJXJA-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-15-19(16(2)25(3)24-15)7-8-21(29)27-11-9-26(10-12-27)14-20(28)23-18-6-4-5-17(22)13-18/h4-8,13H,9-12,14H2,1-3H3,(H,23,28)/b8-7+.
What are the key properties of N-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide has a molecular weight of 399.47 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9020299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).