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

C31H28F7N3O3 — CID 87873856

IUPAC3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESO=C(COc1ccc(F)c(F)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.Oc1ccc(F)c(F)c1
InChIInChI=1S/C25H24F5N3O2.C6H4F2O/c26-22-6-5-21(13-23(22)27)35-16-24(34)31-19-8-10-32(11-9-19)14-17-7-12-33(15-17)20-3-1-18(2-4-20)25(28,29)30;7-5-2-1-4(9)3-6(5)8/h1-7,12-13,15,19H,8-11,14,16H2,(H,31,34);1-3,9H
InChIKeyUMUSTEZCBZOZPU-UHFFFAOYSA-N
MW623.57 g/mol
LogP6.60
Rot. Bonds7

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

3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 87873856) has the molecular formula C31H28F7N3O3 and a molecular weight of 623.57 g/mol. Its IUPAC name is 3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID87873856
Molecular FormulaC31H28F7N3O3
Molecular Weight623.57 g/mol
Exact Mass623.20
IUPAC Name3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESO=C(COc1ccc(F)c(F)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.Oc1ccc(F)c(F)c1
InChIInChI=1S/C25H24F5N3O2.C6H4F2O/c26-22-6-5-21(13-23(22)27)35-16-24(34)31-19-8-10-32(11-9-19)14-17-7-12-33(15-17)20-3-1-18(2-4-20)25(28,29)30;7-5-2-1-4(9)3-6(5)8/h1-7,12-13,15,19H,8-11,14,16H2,(H,31,34);1-3,9H
InChIKeyUMUSTEZCBZOZPU-UHFFFAOYSA-N
XLogP6.60
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.57
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate
CID 11669010
N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 46488361
3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide
CID 45272816
1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
CID 45270303
N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
CID 11627691
N-cyclohexyl-2-(3,4-difluorophenoxy)acetamide
CID 78767908
2-(4-tert-butylphenoxy)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 86812678
3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid
CID 45268644
2-(4-ethoxyphenoxy)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 86812682
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 46596758
2-(2,5-dichlorophenoxy)-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]acetamide
CID 60550321
1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
CID 11635332

Frequently Asked Questions

What is the IUPAC name of 3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of 3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (CID 87873856) is 3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is O=C(COc1ccc(F)c(F)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.Oc1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is UMUSTEZCBZOZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N3O2.C6H4F2O/c26-22-6-5-21(13-23(22)27)35-16-24(34)31-19-8-10-32(11-9-19)14-17-7-12-33(15-17)20-3-1-18(2-4-20)25(28,29)30;7-5-2-1-4(9)3-6(5)8/h1-7,12-13,15,19H,8-11,14,16H2,(H,31,34);1-3,9H.
What are the key properties of 3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 623.57 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 87873856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).