2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide

C18H24ClFN4O3 — CID 138626982

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
SMILESCC1NNC(NC2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)O1
InChIInChI=1S/C18H24ClFN4O3/c1-9-23-24-18(27-9)22-16-7-15(10-4-11(16)5-10)21-17(25)8-26-12-2-3-13(19)14(20)6-12/h2-3,6,9-11,15-16,18,22-24H,4-5,7-8H2,1H3,(H,21,25)/t9?,10?,11?,15-,16?,18?/m0/s1
InChIKeyVJRJLELPICRFNX-OCBQREHRSA-N
MW398.87 g/mol
LogP1.48
Rot. Bonds6

About 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide (PubChem CID 138626982) has the molecular formula C18H24ClFN4O3 and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
PubChem CID138626982
Molecular FormulaC18H24ClFN4O3
Molecular Weight398.87 g/mol
Exact Mass398.15
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
SMILESCC1NNC(NC2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)O1
InChIInChI=1S/C18H24ClFN4O3/c1-9-23-24-18(27-9)22-16-7-15(10-4-11(16)5-10)21-17(25)8-26-12-2-3-13(19)14(20)6-12/h2-3,6,9-11,15-16,18,22-24H,4-5,7-8H2,1H3,(H,21,25)/t9?,10?,11?,15-,16?,18?/m0/s1
InChIKeyVJRJLELPICRFNX-OCBQREHRSA-N
XLogP1.48
TPSA83.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide with MolForge

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Related Compounds

[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide
CID 138626718
2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
CID 138626564
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2-methoxy-4-methyl-1,3-thiazolidine-5-carboxamide
CID 138626927
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide
CID 138626825
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide
CID 138627078
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide
CID 138626817
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167013039
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012292
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012494
5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide
CID 138626804
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013037

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide (CID 138626982) is 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide is CC1NNC(NC2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)O1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide?
The InChIKey is VJRJLELPICRFNX-OCBQREHRSA-N. The full InChI is InChI=1S/C18H24ClFN4O3/c1-9-23-24-18(27-9)22-16-7-15(10-4-11(16)5-10)21-17(25)8-26-12-2-3-13(19)14(20)6-12/h2-3,6,9-11,15-16,18,22-24H,4-5,7-8H2,1H3,(H,21,25)/t9?,10?,11?,15-,16?,18?/m0/s1.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide has a molecular weight of 398.87 g/mol, XLogP of 1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide is sourced from PubChem (CID 138626982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).