2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide

C24H22F5N3O2 — CID 44562500

IUPAC2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide
SMILESO=C(COc1ccc(F)c(F)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C24H22F5N3O2/c25-21-6-5-20(11-22(21)26)34-15-23(33)30-18-8-9-31(14-18)12-16-7-10-32(13-16)19-3-1-17(2-4-19)24(27,28)29/h1-7,10-11,13,18H,8-9,12,14-15H2,(H,30,33)
InChIKeyVZMILDAGQMGANU-UHFFFAOYSA-N
MW479.45 g/mol
LogP4.54
Rot. Bonds7

About 2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide

2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide (PubChem CID 44562500) has the molecular formula C24H22F5N3O2 and a molecular weight of 479.45 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide
PubChem CID44562500
Molecular FormulaC24H22F5N3O2
Molecular Weight479.45 g/mol
Exact Mass479.16
IUPAC Name2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide
SMILESO=C(COc1ccc(F)c(F)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C24H22F5N3O2/c25-21-6-5-20(11-22(21)26)34-15-23(33)30-18-8-9-31(14-18)12-16-7-10-32(13-16)19-3-1-17(2-4-19)24(27,28)29/h1-7,10-11,13,18H,8-9,12,14-15H2,(H,30,33)
InChIKeyVZMILDAGQMGANU-UHFFFAOYSA-N
XLogP4.54
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide (CID 44562500) is 2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide is O=C(COc1ccc(F)c(F)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1.
What is the InChIKey of 2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide?
The InChIKey is VZMILDAGQMGANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N3O2/c25-21-6-5-20(11-22(21)26)34-15-23(33)30-18-8-9-31(14-18)12-16-7-10-32(13-16)19-3-1-17(2-4-19)24(27,28)29/h1-7,10-11,13,18H,8-9,12,14-15H2,(H,30,33).
What are the key properties of 2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide?
2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 479.45 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 44562500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).