2-(3-chlorophenoxy)-N-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide

C25H23ClF3N3O2 — CID 44562501

IUPAC2-(3-chlorophenoxy)-N-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
SMILESO=C(COc1cccc(Cl)c1)NC1[C@H]2CN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)C[C@@H]12
InChIInChI=1S/C25H23ClF3N3O2/c26-18-2-1-3-20(10-18)34-15-23(33)30-24-21-13-31(14-22(21)24)11-16-8-9-32(12-16)19-6-4-17(5-7-19)25(27,28)29/h1-10,12,21-22,24H,11,13-15H2,(H,30,33)/t21-,22+,24?
InChIKeyJPBYUWGZWBLOSD-RIKCKFAHSA-N
MW489.93 g/mol
LogP4.77
Rot. Bonds7

About 2-(3-chlorophenoxy)-N-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide

2-(3-chlorophenoxy)-N-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide (PubChem CID 44562501) has the molecular formula C25H23ClF3N3O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
PubChem CID44562501
Molecular FormulaC25H23ClF3N3O2
Molecular Weight489.93 g/mol
Exact Mass489.14
IUPAC Name2-(3-chlorophenoxy)-N-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
SMILESO=C(COc1cccc(Cl)c1)NC1[C@H]2CN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)C[C@@H]12
InChIInChI=1S/C25H23ClF3N3O2/c26-18-2-1-3-20(10-18)34-15-23(33)30-24-21-13-31(14-22(21)24)11-16-8-9-32(12-16)19-6-4-17(5-7-19)25(27,28)29/h1-10,12,21-22,24H,11,13-15H2,(H,30,33)/t21-,22+,24?
InChIKeyJPBYUWGZWBLOSD-RIKCKFAHSA-N
XLogP4.77
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.93
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2S)-3-(4-chlorophenyl)-1-methyl-2-phenylpropyl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide
CID 16098344
2-(3-chlorophenoxy)-N-(1-((1-(4-cyanophenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11510669
2-(3-chlorophenoxy)-N-(1-((1-(4-(trifluoromethoxy)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11511776
2-(3-chlorophenoxy)-N-(1-((1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11554989
2-(3-chlorophenoxy)-N-[1-(4-pyridin-2-ylbenzyl)piperidin-4-yl]acetamide
CID 11561155
2-(3-Chlorophenoxy)-n-{1-[3-(1h-pyrrol-1-yl)benzyl]piperidin-4-yl}acetamide
CID 11604236
2-(3-Chlorophenoxy)-n-(1-{[1-(4-methoxyphenyl)-1h-pyrrol-3-yl]methyl}piperidin-4-yl)acetamide
CID 11633862
2-(3-chlorophenoxy)-N-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)azetidin-3-yl)acetamide
CID 11634061
2-(3-chlorophenoxy)-N-{1-[(1-phenyl-1H-pyrrol-3-yl)methyl]piperidin-4-yl}acetamide
CID 11676200
2-(3-chlorophenoxy)-N-methyl-N-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11677806
2-(3-chlorophenoxy)-N-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11712898
2-(3,4-difluorophenoxy)-N-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)pyrrolidin-3-yl)acetamide
CID 44562500

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide (CID 44562501) is 2-(3-chlorophenoxy)-N-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide is O=C(COc1cccc(Cl)c1)NC1[C@H]2CN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)C[C@@H]12.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The InChIKey is JPBYUWGZWBLOSD-RIKCKFAHSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2/c26-18-2-1-3-20(10-18)34-15-23(33)30-24-21-13-31(14-22(21)24)11-16-8-9-32(12-16)19-6-4-17(5-7-19)25(27,28)29/h1-10,12,21-22,24H,11,13-15H2,(H,30,33)/t21-,22+,24?.
What are the key properties of 2-(3-chlorophenoxy)-N-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
2-(3-chlorophenoxy)-N-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide has a molecular weight of 489.93 g/mol, XLogP of 4.77, 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-[(1S,5R)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide is sourced from PubChem (CID 44562501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).