(4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone

C17H18Cl2FN3O2 — CID 39457484

IUPAC(4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc(Cl)c(Cl)[nH]3)CC2)cc1F
InChIInChI=1S/C17H18Cl2FN3O2/c1-25-15-3-2-11(8-13(15)20)10-22-4-6-23(7-5-22)17(24)14-9-12(18)16(19)21-14/h2-3,8-9,21H,4-7,10H2,1H3
InChIKeyIBZYAYCYVDZMBX-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.43
Rot. Bonds4

About (4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone

(4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 39457484) has the molecular formula C17H18Cl2FN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is (4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID39457484
Molecular FormulaC17H18Cl2FN3O2
Molecular Weight386.25 g/mol
Exact Mass385.08
IUPAC Name(4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc(Cl)c(Cl)[nH]3)CC2)cc1F
InChIInChI=1S/C17H18Cl2FN3O2/c1-25-15-3-2-11(8-13(15)20)10-22-4-6-23(7-5-22)17(24)14-9-12(18)16(19)21-14/h2-3,8-9,21H,4-7,10H2,1H3
InChIKeyIBZYAYCYVDZMBX-UHFFFAOYSA-N
XLogP3.43
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 39457484) is (4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)c3cc(Cl)c(Cl)[nH]3)CC2)cc1F.
What is the InChIKey of (4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is IBZYAYCYVDZMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FN3O2/c1-25-15-3-2-11(8-13(15)20)10-22-4-6-23(7-5-22)17(24)14-9-12(18)16(19)21-14/h2-3,8-9,21H,4-7,10H2,1H3.
What are the key properties of (4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
(4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 386.25 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dichloro-1H-pyrrol-2-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 39457484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).