4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide

C16H18BrFN4O — CID 141222774

IUPAC4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide
SMILESNC(=O)N1CCN(Cc2ccc(Br)c(F)c2)CC1c1cc[nH]c1
InChIInChI=1S/C16H18BrFN4O/c17-13-2-1-11(7-14(13)18)9-21-5-6-22(16(19)23)15(10-21)12-3-4-20-8-12/h1-4,7-8,15,20H,5-6,9-10H2,(H2,19,23)
InChIKeyPWPZKQNTBIGMCO-UHFFFAOYSA-N
MW381.25 g/mol
LogP2.85
Rot. Bonds3

About 4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide

4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide (PubChem CID 141222774) has the molecular formula C16H18BrFN4O and a molecular weight of 381.25 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide
PubChem CID141222774
Molecular FormulaC16H18BrFN4O
Molecular Weight381.25 g/mol
Exact Mass380.06
IUPAC Name4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide
SMILESNC(=O)N1CCN(Cc2ccc(Br)c(F)c2)CC1c1cc[nH]c1
InChIInChI=1S/C16H18BrFN4O/c17-13-2-1-11(7-14(13)18)9-21-5-6-22(16(19)23)15(10-21)12-3-4-20-8-12/h1-4,7-8,15,20H,5-6,9-10H2,(H2,19,23)
InChIKeyPWPZKQNTBIGMCO-UHFFFAOYSA-N
XLogP2.85
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 124596596
N-(2-aminoethyl)-1-[(4-bromo-3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 81431674
[1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 81436670
2-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 81441772
2-(4-fluorophenyl)-4-methylpiperazine-1-carboxamide
CID 134583974
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824857
2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336214
[1-[(4-bromo-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 81436014
2-[(4-bromo-3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895881
1-(4-bromo-3-fluorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 174687626
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide (CID 141222774) is 4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide is NC(=O)N1CCN(Cc2ccc(Br)c(F)c2)CC1c1cc[nH]c1.
What is the InChIKey of 4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide?
The InChIKey is PWPZKQNTBIGMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN4O/c17-13-2-1-11(7-14(13)18)9-21-5-6-22(16(19)23)15(10-21)12-3-4-20-8-12/h1-4,7-8,15,20H,5-6,9-10H2,(H2,19,23).
What are the key properties of 4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide?
4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide has a molecular weight of 381.25 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-pyrrol-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 141222774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).