N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide

C27H36FN5O3 — CID 42673256

IUPACN-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2ccccc2F)ccc1N1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C27H36FN5O3/c1-6-31(7-2)25(35)21-18-19(29-24(34)20-10-8-9-11-22(20)28)12-13-23(21)32-14-16-33(17-15-32)26(36)30-27(3,4)5/h8-13,18H,6-7,14-17H2,1-5H3,(H,29,34)(H,30,36)
InChIKeyWISIYOQNHZLOME-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.19
Rot. Bonds6

About N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide

N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide (PubChem CID 42673256) has the molecular formula C27H36FN5O3 and a molecular weight of 497.62 g/mol. Its IUPAC name is N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide
PubChem CID42673256
Molecular FormulaC27H36FN5O3
Molecular Weight497.62 g/mol
Exact Mass497.28
IUPAC NameN-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2ccccc2F)ccc1N1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C27H36FN5O3/c1-6-31(7-2)25(35)21-18-19(29-24(34)20-10-8-9-11-22(20)28)12-13-23(21)32-14-16-33(17-15-32)26(36)30-27(3,4)5/h8-13,18H,6-7,14-17H2,1-5H3,(H,29,34)(H,30,36)
InChIKeyWISIYOQNHZLOME-UHFFFAOYSA-N
XLogP4.19
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide
CID 42673115
N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide
CID 42673259
N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42675412
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673121
4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42673291
5-(cyclopentanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673125
N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
CID 42678586
2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid
CID 46362977
5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42676112
4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42675475
5-benzamido-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 42757077
N-[3-(diethylcarbamoyl)-4-piperidin-1-ylphenyl]naphthalene-1-carboxamide
CID 1066031

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide (CID 42673256) is N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide is CCN(CC)C(=O)c1cc(NC(=O)c2ccccc2F)ccc1N1CCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide?
The InChIKey is WISIYOQNHZLOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O3/c1-6-31(7-2)25(35)21-18-19(29-24(34)20-10-8-9-11-22(20)28)12-13-23(21)32-14-16-33(17-15-32)26(36)30-27(3,4)5/h8-13,18H,6-7,14-17H2,1-5H3,(H,29,34)(H,30,36).
What are the key properties of N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide?
N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42673256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).