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

C25H25ClF3N3O3 — CID 11511776

IUPAC2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESO=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(OC(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C25H25ClF3N3O3/c26-19-2-1-3-23(14-19)34-17-24(33)30-20-9-11-31(12-10-20)15-18-8-13-32(16-18)21-4-6-22(7-5-21)35-25(27,28)29/h1-8,13-14,16,20H,9-12,15,17H2,(H,30,33)
InChIKeyKNFCUBWPKYSSNK-UHFFFAOYSA-N
MW507.94 g/mol
LogP5.19
Rot. Bonds8

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

2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 11511776) has the molecular formula C25H25ClF3N3O3 and a molecular weight of 507.94 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID11511776
Molecular FormulaC25H25ClF3N3O3
Molecular Weight507.94 g/mol
Exact Mass507.15
IUPAC Name2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESO=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(OC(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C25H25ClF3N3O3/c26-19-2-1-3-23(14-19)34-17-24(33)30-20-9-11-31(12-10-20)15-18-8-13-32(16-18)21-4-6-22(7-5-21)35-25(27,28)29/h1-8,13-14,16,20H,9-12,15,17H2,(H,30,33)
InChIKeyKNFCUBWPKYSSNK-UHFFFAOYSA-N
XLogP5.19
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.94
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (CID 11511776) is 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(OC(F)(F)F)cc3)c2)CC1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is KNFCUBWPKYSSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O3/c26-19-2-1-3-23(14-19)34-17-24(33)30-20-9-11-31(12-10-20)15-18-8-13-32(16-18)21-4-6-22(7-5-21)35-25(27,28)29/h1-8,13-14,16,20H,9-12,15,17H2,(H,30,33).
What are the key properties of 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 507.94 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 11511776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).