1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C31H31F2N3O — CID 118699447

IUPAC1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(C2=CC=C(F)CC2)c2ccc(C(c3ccc(F)cc3)c3ccc(C)[nH]3)[nH]2)c1C
InChIInChI=1S/C31H31F2N3O/c1-17-5-14-25(34-17)29(21-6-10-23(32)11-7-21)26-15-16-27(36-26)30(22-8-12-24(33)13-9-22)31-18(2)28(20(4)37)19(3)35-31/h5-8,10-12,14-16,29-30,34-36H,9,13H2,1-4H3
InChIKeyKJTBWPLBWVBPAE-UHFFFAOYSA-N
MW499.61 g/mol
LogP7.82
Rot. Bonds7

About 1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 118699447) has the molecular formula C31H31F2N3O and a molecular weight of 499.61 g/mol. Its IUPAC name is 1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID118699447
Molecular FormulaC31H31F2N3O
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(C2=CC=C(F)CC2)c2ccc(C(c3ccc(F)cc3)c3ccc(C)[nH]3)[nH]2)c1C
InChIInChI=1S/C31H31F2N3O/c1-17-5-14-25(34-17)29(21-6-10-23(32)11-7-21)26-15-16-27(36-26)30(22-8-12-24(33)13-9-22)31-18(2)28(20(4)37)19(3)35-31/h5-8,10-12,14-16,29-30,34-36H,9,13H2,1-4H3
InChIKeyKJTBWPLBWVBPAE-UHFFFAOYSA-N
XLogP7.82
TPSA64.44 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 118699447) is 1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(C2=CC=C(F)CC2)c2ccc(C(c3ccc(F)cc3)c3ccc(C)[nH]3)[nH]2)c1C.
What is the InChIKey of 1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is KJTBWPLBWVBPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O/c1-17-5-14-25(34-17)29(21-6-10-23(32)11-7-21)26-15-16-27(36-26)30(22-8-12-24(33)13-9-22)31-18(2)28(20(4)37)19(3)35-31/h5-8,10-12,14-16,29-30,34-36H,9,13H2,1-4H3.
What are the key properties of 1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 499.61 g/mol, XLogP of 7.82, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 118699447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).