N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide

C25H30ClFN2O2 — CID 68619212

IUPACN-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide
SMILESCN(CC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1)C(=O)Cc1cccc(F)c1
InChIInChI=1S/C25H30ClFN2O2/c1-28(24(30)15-18-6-4-8-21(27)12-18)16-19-13-22(14-19)31-23-9-5-7-20(25(23)26)17-29-10-2-3-11-29/h4-9,12,19,22H,2-3,10-11,13-17H2,1H3
InChIKeyJRWKFDWBLGAUSO-UHFFFAOYSA-N
MW444.98 g/mol
LogP4.93
Rot. Bonds8

About N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide

N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide (PubChem CID 68619212) has the molecular formula C25H30ClFN2O2 and a molecular weight of 444.98 g/mol. Its IUPAC name is N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide
PubChem CID68619212
Molecular FormulaC25H30ClFN2O2
Molecular Weight444.98 g/mol
Exact Mass444.20
IUPAC NameN-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide
SMILESCN(CC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1)C(=O)Cc1cccc(F)c1
InChIInChI=1S/C25H30ClFN2O2/c1-28(24(30)15-18-6-4-8-21(27)12-18)16-19-13-22(14-19)31-23-9-5-7-20(25(23)26)17-29-10-2-3-11-29/h4-9,12,19,22H,2-3,10-11,13-17H2,1H3
InChIKeyJRWKFDWBLGAUSO-UHFFFAOYSA-N
XLogP4.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3-dimethylbutanamide
CID 68618757
[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane
CID 68620346
3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 68619027
3-(2-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 68619321
3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 68620439
1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 68620366
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide
CID 68618704
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-fluoro-N-methylbenzenesulfonamide
CID 68618622
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylpiperidine-1-sulfonamide
CID 68619498
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
CID 91365860
N-[[3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1-dimethylcyclopropane-1-carboxamide;hydrochloride
CID 68618876
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide
CID 68620033

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide?
The IUPAC name of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide (CID 68619212) is N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide?
The canonical SMILES for N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide is CN(CC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1)C(=O)Cc1cccc(F)c1.
What is the InChIKey of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide?
The InChIKey is JRWKFDWBLGAUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN2O2/c1-28(24(30)15-18-6-4-8-21(27)12-18)16-19-13-22(14-19)31-23-9-5-7-20(25(23)26)17-29-10-2-3-11-29/h4-9,12,19,22H,2-3,10-11,13-17H2,1H3.
What are the key properties of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide?
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide has a molecular weight of 444.98 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 68619212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).