2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide

C30H31FN4O4 — CID 42676227

IUPAC2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C30H31FN4O4/c1-3-16-35(30(38)26-6-4-5-7-27(26)31)21-28(36)32-23-10-12-24(13-11-23)33-17-19-34(20-18-33)29(37)22-8-14-25(39-2)15-9-22/h3-15H,1,16-21H2,2H3,(H,32,36)
InChIKeyGSBSGFKXIXBYDY-UHFFFAOYSA-N
MW530.60 g/mol
LogP4.06
Rot. Bonds9

About 2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide

2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide (PubChem CID 42676227) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is 2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide
PubChem CID42676227
Molecular FormulaC30H31FN4O4
Molecular Weight530.60 g/mol
Exact Mass530.23
IUPAC Name2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C30H31FN4O4/c1-3-16-35(30(38)26-6-4-5-7-27(26)31)21-28(36)32-23-10-12-24(13-11-23)33-17-19-34(20-18-33)29(37)22-8-14-25(39-2)15-9-22/h3-15H,1,16-21H2,2H3,(H,32,36)
InChIKeyGSBSGFKXIXBYDY-UHFFFAOYSA-N
XLogP4.06
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42676678
4-methoxy-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676137
2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylbenzamide
CID 42676514
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676324
4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676145
2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676358
2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676217
N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide
CID 42676346
N-[(4-fluorophenyl)methyl]-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclopropanecarboxamide
CID 42676212
N-benzyl-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclopentanecarboxamide
CID 42676161
2-[acetyl(propan-2-yl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 83279258
4-[4-[[2-[benzyl-(4-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675064

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide?
The IUPAC name of 2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide (CID 42676227) is 2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide is C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1)C(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide?
The InChIKey is GSBSGFKXIXBYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-3-16-35(30(38)26-6-4-5-7-27(26)31)21-28(36)32-23-10-12-24(13-11-23)33-17-19-34(20-18-33)29(37)22-8-14-25(39-2)15-9-22/h3-15H,1,16-21H2,2H3,(H,32,36).
What are the key properties of 2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide?
2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide has a molecular weight of 530.60 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 42676227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).