2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone

C29H26F3N3O3 — CID 66883206

IUPAC2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone
SMILESCc1cn(Cc2ccc(F)cc2)c(C(=O)N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)c1-c1ccco1
InChIInChI=1S/C29H26F3N3O3/c1-19-17-35(18-20-4-7-22(30)8-5-20)28(27(19)25-3-2-14-38-25)29(37)34-12-10-33(11-13-34)26(36)16-21-6-9-23(31)24(32)15-21/h2-9,14-15,17H,10-13,16,18H2,1H3
InChIKeyZAOMOCUPGRXVBZ-UHFFFAOYSA-N
MW521.54 g/mol
LogP5.05
Rot. Bonds6

About 2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone

2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 66883206) has the molecular formula C29H26F3N3O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID66883206
Molecular FormulaC29H26F3N3O3
Molecular Weight521.54 g/mol
Exact Mass521.19
IUPAC Name2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone
SMILESCc1cn(Cc2ccc(F)cc2)c(C(=O)N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)c1-c1ccco1
InChIInChI=1S/C29H26F3N3O3/c1-19-17-35(18-20-4-7-22(30)8-5-20)28(27(19)25-3-2-14-38-25)29(37)34-12-10-33(11-13-34)26(36)16-21-6-9-23(31)24(32)15-21/h2-9,14-15,17H,10-13,16,18H2,1H3
InChIKeyZAOMOCUPGRXVBZ-UHFFFAOYSA-N
XLogP5.05
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone (CID 66883206) is 2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone is Cc1cn(Cc2ccc(F)cc2)c(C(=O)N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)c1-c1ccco1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is ZAOMOCUPGRXVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3/c1-19-17-35(18-20-4-7-22(30)8-5-20)28(27(19)25-3-2-14-38-25)29(37)34-12-10-33(11-13-34)26(36)16-21-6-9-23(31)24(32)15-21/h2-9,14-15,17H,10-13,16,18H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone?
2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 521.54 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-[4-[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrole-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 66883206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).