1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine

C21H22FN3 — CID 91674824

IUPAC1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine
SMILESFc1ccccc1CN1CCN(c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C21H22FN3/c22-21-6-2-1-5-18(21)17-23-13-15-25(16-14-23)20-9-7-19(8-10-20)24-11-3-4-12-24/h1-12H,13-17H2
InChIKeyCVXYSAILGAQGAM-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.94
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine

1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine (PubChem CID 91674824) has the molecular formula C21H22FN3 and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine
PubChem CID91674824
Molecular FormulaC21H22FN3
Molecular Weight335.43 g/mol
Exact Mass335.18
IUPAC Name1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine
SMILESFc1ccccc1CN1CCN(c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C21H22FN3/c22-21-6-2-1-5-18(21)17-23-13-15-25(16-14-23)20-9-7-19(8-10-20)24-11-3-4-12-24/h1-12H,13-17H2
InChIKeyCVXYSAILGAQGAM-UHFFFAOYSA-N
XLogP3.94
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 10242192
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide
CID 650852
1-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine
CID 764693
1-(2-bromoethyl)-4-[(2-fluorophenyl)methyl]piperazine
CID 80674131
1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine
CID 91674801
4-[(2-fluorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113107426
2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
CID 3971845
[2-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 46051863
1-[(2,6-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 22195534
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinoline
CID 9109583
N-[(2-fluorophenyl)methyl]-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46157742
4-chloro-1-[(2-fluorophenyl)methyl]piperidine
CID 63389364

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine (CID 91674824) is 1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine is Fc1ccccc1CN1CCN(c2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine?
The InChIKey is CVXYSAILGAQGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3/c22-21-6-2-1-5-18(21)17-23-13-15-25(16-14-23)20-9-7-19(8-10-20)24-11-3-4-12-24/h1-12H,13-17H2.
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine?
1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine has a molecular weight of 335.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine is sourced from PubChem (CID 91674824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).