[3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate

C21H21F3N2O4 — CID 153392126

IUPAC[3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)c(F)c1)OCC12CC(NC(O)COc3ccc(F)cc3)(C1)C2
InChIInChI=1S/C21H21F3N2O4/c22-13-1-4-15(5-2-13)29-8-18(27)26-21-9-20(10-21,11-21)12-30-19(28)25-14-3-6-16(23)17(24)7-14/h1-7,18,26-27H,8-12H2,(H,25,28)
InChIKeyFTHXONNQJFWHIF-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.56
Rot. Bonds8

About [3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate

[3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate (PubChem CID 153392126) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is [3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate
PubChem CID153392126
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name[3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)c(F)c1)OCC12CC(NC(O)COc3ccc(F)cc3)(C1)C2
InChIInChI=1S/C21H21F3N2O4/c22-13-1-4-15(5-2-13)29-8-18(27)26-21-9-20(10-21,11-21)12-30-19(28)25-14-3-6-16(23)17(24)7-14/h1-7,18,26-27H,8-12H2,(H,25,28)
InChIKeyFTHXONNQJFWHIF-UHFFFAOYSA-N
XLogP3.56
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate
CID 156635677
[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate
CID 150523643
2-amino-N-(3,4-difluorophenyl)acetamide
CID 2410802
[(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate
CID 146299453
1-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclopropane-1-carboxamide
CID 119775896
N-(3,4-difluorophenyl)-2-(4-ethoxyphenoxy)acetamide
CID 7613478
2-(4-acetamidophenoxy)-N-(3,4-difluorophenyl)acetamide
CID 7203483
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
1-N'-(3,4-difluorophenyl)-1-N-(4-ethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983187
(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-[4-iodo-3-(trifluoromethyl)phenyl]propanamide
CID 142885780
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 9229414
3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 166896085

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate?
The IUPAC name of [3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate (CID 153392126) is [3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate.
What is the SMILES notation for [3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate?
The canonical SMILES for [3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate is O=C(Nc1ccc(F)c(F)c1)OCC12CC(NC(O)COc3ccc(F)cc3)(C1)C2.
What is the InChIKey of [3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate?
The InChIKey is FTHXONNQJFWHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c22-13-1-4-15(5-2-13)29-8-18(27)26-21-9-20(10-21,11-21)12-30-19(28)25-14-3-6-16(23)17(24)7-14/h1-7,18,26-27H,8-12H2,(H,25,28).
What are the key properties of [3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate?
[3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate has a molecular weight of 422.40 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(4-fluorophenoxy)-1-hydroxyethyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(3,4-difluorophenyl)carbamate is sourced from PubChem (CID 153392126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).