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

C25H24F5N3O3 — CID 44562544

IUPAC2-(3,4-difluorophenoxy)-N-[[4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]morpholin-2-yl]methyl]acetamide
SMILESO=C(COc1ccc(F)c(F)c1)NCC1CN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CCO1
InChIInChI=1S/C25H24F5N3O3/c26-22-6-5-20(11-23(22)27)36-16-24(34)31-12-21-15-32(9-10-35-21)13-17-7-8-33(14-17)19-3-1-18(2-4-19)25(28,29)30/h1-8,11,14,21H,9-10,12-13,15-16H2,(H,31,34)
InChIKeyVCKDIMUQTNISDH-UHFFFAOYSA-N
MW509.48 g/mol
LogP4.17
Rot. Bonds8

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

2-(3,4-difluorophenoxy)-N-[[4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]morpholin-2-yl]methyl]acetamide (PubChem CID 44562544) has the molecular formula C25H24F5N3O3 and a molecular weight of 509.48 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)-N-[[4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]morpholin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)-N-[[4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]morpholin-2-yl]methyl]acetamide
PubChem CID44562544
Molecular FormulaC25H24F5N3O3
Molecular Weight509.48 g/mol
Exact Mass509.17
IUPAC Name2-(3,4-difluorophenoxy)-N-[[4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]morpholin-2-yl]methyl]acetamide
SMILESO=C(COc1ccc(F)c(F)c1)NCC1CN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CCO1
InChIInChI=1S/C25H24F5N3O3/c26-22-6-5-20(11-23(22)27)36-16-24(34)31-12-21-15-32(9-10-35-21)13-17-7-8-33(14-17)19-3-1-18(2-4-19)25(28,29)30/h1-8,11,14,21H,9-10,12-13,15-16H2,(H,31,34)
InChIKeyVCKDIMUQTNISDH-UHFFFAOYSA-N
XLogP4.17
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)-N-[[4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]morpholin-2-yl]methyl]acetamide?
The IUPAC name of 2-(3,4-difluorophenoxy)-N-[[4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]morpholin-2-yl]methyl]acetamide (CID 44562544) is 2-(3,4-difluorophenoxy)-N-[[4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]morpholin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(3,4-difluorophenoxy)-N-[[4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]morpholin-2-yl]methyl]acetamide?
The canonical SMILES for 2-(3,4-difluorophenoxy)-N-[[4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]morpholin-2-yl]methyl]acetamide is O=C(COc1ccc(F)c(F)c1)NCC1CN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CCO1.
What is the InChIKey of 2-(3,4-difluorophenoxy)-N-[[4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]morpholin-2-yl]methyl]acetamide?
The InChIKey is VCKDIMUQTNISDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N3O3/c26-22-6-5-20(11-23(22)27)36-16-24(34)31-12-21-15-32(9-10-35-21)13-17-7-8-33(14-17)19-3-1-18(2-4-19)25(28,29)30/h1-8,11,14,21H,9-10,12-13,15-16H2,(H,31,34).
What are the key properties of 2-(3,4-difluorophenoxy)-N-[[4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]morpholin-2-yl]methyl]acetamide?
2-(3,4-difluorophenoxy)-N-[[4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]morpholin-2-yl]methyl]acetamide has a molecular weight of 509.48 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)-N-[[4-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]morpholin-2-yl]methyl]acetamide is sourced from PubChem (CID 44562544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).