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

C20H20ClF3N2O3 — CID 166192634

IUPAC2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCC1CCN(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C20H20ClF3N2O3/c21-15-1-5-17(6-2-15)28-13-19(27)25-11-14-9-10-26(12-14)16-3-7-18(8-4-16)29-20(22,23)24/h1-8,14H,9-13H2,(H,25,27)
InChIKeyYCIQSMGGQHFUFS-UHFFFAOYSA-N
MW428.84 g/mol
LogP4.26
Rot. Bonds7

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

2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide (PubChem CID 166192634) has the molecular formula C20H20ClF3N2O3 and a molecular weight of 428.84 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide
PubChem CID166192634
Molecular FormulaC20H20ClF3N2O3
Molecular Weight428.84 g/mol
Exact Mass428.11
IUPAC Name2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCC1CCN(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C20H20ClF3N2O3/c21-15-1-5-17(6-2-15)28-13-19(27)25-11-14-9-10-26(12-14)16-3-7-18(8-4-16)29-20(22,23)24/h1-8,14H,9-13H2,(H,25,27)
InChIKeyYCIQSMGGQHFUFS-UHFFFAOYSA-N
XLogP4.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]azetidine-1-carboxamide
CID 75417594
2-(4-chlorophenoxy)-N-[[1-(4-methoxyphenyl)azetidin-3-yl]methyl]acetamide
CID 137380565
N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide
CID 97012164
1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea
CID 129370496
N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 94799317
N-[(1-phenylpyrrolidin-3-yl)methyl]-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55833151
N-[(1-phenylpyrrolidin-3-yl)methyl]-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 55652389
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea
CID 126805596
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yloxypropanamide
CID 51094737
N-[2-[[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]methylamino]-2-oxoethyl]butanamide
CID 94814610
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 47445976
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-fluorophenoxy)acetamide
CID 16918888

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide (CID 166192634) is 2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide is O=C(COc1ccc(Cl)cc1)NCC1CCN(c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is YCIQSMGGQHFUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O3/c21-15-1-5-17(6-2-15)28-13-19(27)25-11-14-9-10-26(12-14)16-3-7-18(8-4-16)29-20(22,23)24/h1-8,14H,9-13H2,(H,25,27).
What are the key properties of 2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide?
2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 428.84 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 166192634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).