N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C23H27ClFN3O4 — CID 161170512

IUPACN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)CC2C
InChIInChI=1S/C23H27ClFN3O4/c1-13-11-22(26-19(29)12-31-16-4-5-17(24)18(25)10-16)6-8-23(13,9-7-22)27-21(30)20-14(2)28-32-15(20)3/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyPWEVRHYGJDNTDO-UHFFFAOYSA-N
MW463.94 g/mol
LogP4.10
Rot. Bonds6

About N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 161170512) has the molecular formula C23H27ClFN3O4 and a molecular weight of 463.94 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID161170512
Molecular FormulaC23H27ClFN3O4
Molecular Weight463.94 g/mol
Exact Mass463.17
IUPAC NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)CC2C
InChIInChI=1S/C23H27ClFN3O4/c1-13-11-22(26-19(29)12-31-16-4-5-17(24)18(25)10-16)6-8-23(13,9-7-22)27-21(30)20-14(2)28-32-15(20)3/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyPWEVRHYGJDNTDO-UHFFFAOYSA-N
XLogP4.10
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide with MolForge

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Related Compounds

N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide
CID 159152853
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-3-carboxamide
CID 159120994
2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 155092923
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-3-carboxamide
CID 155123605
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-imidazol-1-ylpyridine-2-carboxamide
CID 161199812
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-4-(difluoromethyl)thiophene-2-carboxamide
CID 159757478
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-6-(3-fluorophenyl)pyridine-2-carboxamide
CID 159588896
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,5-dimethylpyrazole-3-carboxamide
CID 155123583
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(2-hydroxyethylamino)-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585886
methyl 3-[2-[[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]-1,2-oxazole-5-carboxylate
CID 163204058
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 161170512) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)CC2C.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is PWEVRHYGJDNTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O4/c1-13-11-22(26-19(29)12-31-16-4-5-17(24)18(25)10-16)6-8-23(13,9-7-22)27-21(30)20-14(2)28-32-15(20)3/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 463.94 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 161170512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).