2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide

C25H25ClF3N3O2 — CID 11712898

IUPAC2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESO=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C25H25ClF3N3O2/c26-20-2-1-3-23(14-20)34-17-24(33)30-21-9-11-31(12-10-21)15-18-8-13-32(16-18)22-6-4-19(5-7-22)25(27,28)29/h1-8,13-14,16,21H,9-12,15,17H2,(H,30,33)
InChIKeyGIAMAPLWLDNOGA-UHFFFAOYSA-N
MW491.94 g/mol
LogP5.31
Rot. Bonds7

About 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide

2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 11712898) has the molecular formula C25H25ClF3N3O2 and a molecular weight of 491.94 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID11712898
Molecular FormulaC25H25ClF3N3O2
Molecular Weight491.94 g/mol
Exact Mass491.16
IUPAC Name2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESO=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C25H25ClF3N3O2/c26-20-2-1-3-23(14-20)34-17-24(33)30-21-9-11-31(12-10-21)15-18-8-13-32(16-18)22-6-4-19(5-7-22)25(27,28)29/h1-8,13-14,16,21H,9-12,15,17H2,(H,30,33)
InChIKeyGIAMAPLWLDNOGA-UHFFFAOYSA-N
XLogP5.31
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (CID 11712898) is 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is GIAMAPLWLDNOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O2/c26-20-2-1-3-23(14-20)34-17-24(33)30-21-9-11-31(12-10-21)15-18-8-13-32(16-18)22-6-4-19(5-7-22)25(27,28)29/h1-8,13-14,16,21H,9-12,15,17H2,(H,30,33).
What are the key properties of 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 491.94 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 11712898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).