N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide

C30H32FN5O4 — CID 42676678

IUPACN-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
SMILESC=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1)C(=O)c1cccc(OC)c1
InChIInChI=1S/C30H32FN5O4/c1-3-15-36(29(38)22-7-6-8-25(20-22)40-2)21-28(37)32-23-11-13-24(14-12-23)34-16-18-35(19-17-34)30(39)33-27-10-5-4-9-26(27)31/h3-14,20H,1,15-19,21H2,2H3,(H,32,37)(H,33,39)
InChIKeyGFDIUECZKAWLON-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.46
Rot. Bonds9

About N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide

N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide (PubChem CID 42676678) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
PubChem CID42676678
Molecular FormulaC30H32FN5O4
Molecular Weight545.62 g/mol
Exact Mass545.24
IUPAC NameN-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
SMILESC=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1)C(=O)c1cccc(OC)c1
InChIInChI=1S/C30H32FN5O4/c1-3-15-36(29(38)22-7-6-8-25(20-22)40-2)21-28(37)32-23-11-13-24(14-12-23)34-16-18-35(19-17-34)30(39)33-27-10-5-4-9-26(27)31/h3-14,20H,1,15-19,21H2,2H3,(H,32,37)(H,33,39)
InChIKeyGFDIUECZKAWLON-UHFFFAOYSA-N
XLogP4.46
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.46
H-Bond Donors ≤ 52
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

2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 42676227
4-[4-[[2-[benzyl-(4-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675064
4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42676628
4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 83272882
4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42676603
ethyl 4-[4-[(3-methoxybenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984389
4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 113112737
4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677224
4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 91077574
N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676482
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112754
4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42675159

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide (CID 42676678) is N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide is C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1)C(=O)c1cccc(OC)c1.
What is the InChIKey of N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The InChIKey is GFDIUECZKAWLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-3-15-36(29(38)22-7-6-8-25(20-22)40-2)21-28(37)32-23-11-13-24(14-12-23)34-16-18-35(19-17-34)30(39)33-27-10-5-4-9-26(27)31/h3-14,20H,1,15-19,21H2,2H3,(H,32,37)(H,33,39).
What are the key properties of N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide?
N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42676678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).