N-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide

C20H21Br2F2N3OS — CID 57340817

IUPACN-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2F)CC1)NC1CC(F)c2c(Br)sc(Br)c21
InChIInChI=1S/C20H21Br2F2N3OS/c21-19-17-14(24)9-15(18(17)20(22)29-19)25-16(28)11-27-7-5-26(6-8-27)10-12-3-1-2-4-13(12)23/h1-4,14-15H,5-11H2,(H,25,28)
InChIKeyBQQZQKPWHKZRPF-UHFFFAOYSA-N
MW549.28 g/mol
LogP4.80
Rot. Bonds5

About N-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide

N-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 57340817) has the molecular formula C20H21Br2F2N3OS and a molecular weight of 549.28 g/mol. Its IUPAC name is N-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
PubChem CID57340817
Molecular FormulaC20H21Br2F2N3OS
Molecular Weight549.28 g/mol
Exact Mass546.97
IUPAC NameN-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2F)CC1)NC1CC(F)c2c(Br)sc(Br)c21
InChIInChI=1S/C20H21Br2F2N3OS/c21-19-17-14(24)9-15(18(17)20(22)29-19)25-16(28)11-27-7-5-26(6-8-27)10-12-3-1-2-4-13(12)23/h1-4,14-15H,5-11H2,(H,25,28)
InChIKeyBQQZQKPWHKZRPF-UHFFFAOYSA-N
XLogP4.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.28
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide (CID 57340817) is N-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide is O=C(CN1CCN(Cc2ccccc2F)CC1)NC1CC(F)c2c(Br)sc(Br)c21.
What is the InChIKey of N-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is BQQZQKPWHKZRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2F2N3OS/c21-19-17-14(24)9-15(18(17)20(22)29-19)25-16(28)11-27-7-5-26(6-8-27)10-12-3-1-2-4-13(12)23/h1-4,14-15H,5-11H2,(H,25,28).
What are the key properties of N-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?
N-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 549.28 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dibromo-4-fluoro-5,6-dihydro-4H-cyclopenta[c]thiophen-6-yl)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 57340817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).