4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

C26H32FN5O3 — CID 42673291

IUPAC4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)C2CC2)ccc1N1CCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C26H32FN5O3/c1-3-30(4-2)25(34)20-17-19(28-24(33)18-9-10-18)11-12-23(20)31-13-15-32(16-14-31)26(35)29-22-8-6-5-7-21(22)27/h5-8,11-12,17-18H,3-4,9-10,13-16H2,1-2H3,(H,28,33)(H,29,35)
InChIKeyXZRLCKROSLGKLW-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.01
Rot. Bonds7

About 4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 42673291) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID42673291
Molecular FormulaC26H32FN5O3
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC Name4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)C2CC2)ccc1N1CCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C26H32FN5O3/c1-3-30(4-2)25(34)20-17-19(28-24(33)18-9-10-18)11-12-23(20)31-13-15-32(16-14-31)26(35)29-22-8-6-5-7-21(22)27/h5-8,11-12,17-18H,3-4,9-10,13-16H2,1-2H3,(H,28,33)(H,29,35)
InChIKeyXZRLCKROSLGKLW-UHFFFAOYSA-N
XLogP4.01
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673121
5-(cyclopentanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673125
4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42675475
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678657
4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672082
5-(cyclopropanecarbonylamino)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 771581
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide
CID 42673115
N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42675412
4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42675434
4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42678745
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42673096
N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide
CID 42673256

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 42673291) is 4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is CCN(CC)C(=O)c1cc(NC(=O)C2CC2)ccc1N1CCN(C(=O)Nc2ccccc2F)CC1.
What is the InChIKey of 4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is XZRLCKROSLGKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-3-30(4-2)25(34)20-17-19(28-24(33)18-9-10-18)11-12-23(20)31-13-15-32(16-14-31)26(35)29-22-8-6-5-7-21(22)27/h5-8,11-12,17-18H,3-4,9-10,13-16H2,1-2H3,(H,28,33)(H,29,35).
What are the key properties of 4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 481.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42673291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).