4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

C25H25F2N5O2 — CID 42677352

IUPAC4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESNc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C25H25F2N5O2/c26-18-7-5-17(6-8-18)16-29-24(33)20-15-19(28)9-10-23(20)31-11-13-32(14-12-31)25(34)30-22-4-2-1-3-21(22)27/h1-10,15H,11-14,16,28H2,(H,29,33)(H,30,34)
InChIKeyLEHZFFSTUHOQJD-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.83
Rot. Bonds5

About 4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 42677352) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID42677352
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESNc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C25H25F2N5O2/c26-18-7-5-17(6-8-18)16-29-24(33)20-15-19(28)9-10-23(20)31-11-13-32(14-12-31)25(34)30-22-4-2-1-3-21(22)27/h1-10,15H,11-14,16,28H2,(H,29,33)(H,30,34)
InChIKeyLEHZFFSTUHOQJD-UHFFFAOYSA-N
XLogP3.83
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678657
N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 42678654
4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42678745
2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide
CID 3978698
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678082
5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678089
N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
CID 42678586
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 42678090
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678629
N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
CID 42678593
N-benzyl-4-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113106624
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42678626

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 42677352) is 4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of 4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is LEHZFFSTUHOQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c26-18-7-5-17(6-8-18)16-29-24(33)20-15-19(28)9-10-23(20)31-11-13-32(14-12-31)25(34)30-22-4-2-1-3-21(22)27/h1-10,15H,11-14,16,28H2,(H,29,33)(H,30,34).
What are the key properties of 4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42677352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).