N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide

C20H19ClFNO3 — CID 78864705

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCO2)C1(c2cccc(F)c2)CCC1
InChIInChI=1S/C20H19ClFNO3/c21-16-9-13(10-17-18(16)26-8-7-25-17)12-23-19(24)20(5-2-6-20)14-3-1-4-15(22)11-14/h1,3-4,9-11H,2,5-8,12H2,(H,23,24)
InChIKeyQSPTUPHYOWMSSR-UHFFFAOYSA-N
MW375.83 g/mol
LogP3.99
Rot. Bonds4

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide (PubChem CID 78864705) has the molecular formula C20H19ClFNO3 and a molecular weight of 375.83 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide
PubChem CID78864705
Molecular FormulaC20H19ClFNO3
Molecular Weight375.83 g/mol
Exact Mass375.10
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCO2)C1(c2cccc(F)c2)CCC1
InChIInChI=1S/C20H19ClFNO3/c21-16-9-13(10-17-18(16)26-8-7-25-17)12-23-19(24)20(5-2-6-20)14-3-1-4-15(22)11-14/h1,3-4,9-11H,2,5-8,12H2,(H,23,24)
InChIKeyQSPTUPHYOWMSSR-UHFFFAOYSA-N
XLogP3.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide
CID 166194047
1-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide
CID 86920088
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide
CID 31948854
1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 31935022
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 112822324
1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]cyclobutane-1-carboxamide
CID 119500175
1-(3-fluorophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 39966851
2-[[1-(3-fluorophenyl)cyclobutanecarbonyl]amino]acetic acid
CID 119171698
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 112821369
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 78864681
1-(3-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 37423053

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide (CID 78864705) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide is O=C(NCc1cc(Cl)c2c(c1)OCCO2)C1(c2cccc(F)c2)CCC1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide?
The InChIKey is QSPTUPHYOWMSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO3/c21-16-9-13(10-17-18(16)26-8-7-25-17)12-23-19(24)20(5-2-6-20)14-3-1-4-15(22)11-14/h1,3-4,9-11H,2,5-8,12H2,(H,23,24).
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide has a molecular weight of 375.83 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 78864705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).