4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide

C19H22FN3O — CID 113111648

IUPAC4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)cc1C
InChIInChI=1S/C19H22FN3O/c1-14-6-7-18(12-15(14)2)22-8-10-23(11-9-22)19(24)21-17-5-3-4-16(20)13-17/h3-7,12-13H,8-11H2,1-2H3,(H,21,24)
InChIKeyLPUGMCBBUBKVTN-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.80
Rot. Bonds2

About 4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide

4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide (PubChem CID 113111648) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
PubChem CID113111648
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)cc1C
InChIInChI=1S/C19H22FN3O/c1-14-6-7-18(12-15(14)2)22-8-10-23(11-9-22)19(24)21-17-5-3-4-16(20)13-17/h3-7,12-13H,8-11H2,1-2H3,(H,21,24)
InChIKeyLPUGMCBBUBKVTN-UHFFFAOYSA-N
XLogP3.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111612
N-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113496
N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111604
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622
4-(4-fluorophenyl)-N-[3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylphenyl]piperazine-1-carboxamide
CID 4087050
N-(3-fluorophenyl)-4-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113113817
N-(4-acetylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113114224
1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113075538
4-(2,6-dimethylphenyl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111667
4-(3-fluorophenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide
CID 113114501
4-butan-2-yl-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113104260
4-(3-fluorophenyl)-N-thiophen-3-ylpiperazine-1-carboxamide
CID 136559164

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide (CID 113111648) is 4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide is Cc1ccc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is LPUGMCBBUBKVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-14-6-7-18(12-15(14)2)22-8-10-23(11-9-22)19(24)21-17-5-3-4-16(20)13-17/h3-7,12-13H,8-11H2,1-2H3,(H,21,24).
What are the key properties of 4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide?
4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 327.40 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113111648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).