3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide

C20H22F2N4O5 — CID 142586297

IUPAC3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
SMILESO=C(COc1ccccn1)NC12CCC(NC(=O)c3cc(C(F)F)no3)(CC1)C[C@@H]2O
InChIInChI=1S/C20H22F2N4O5/c21-17(22)12-9-13(31-26-12)18(29)25-19-4-6-20(7-5-19,14(27)10-19)24-15(28)11-30-16-3-1-2-8-23-16/h1-3,8-9,14,17,27H,4-7,10-11H2,(H,24,28)(H,25,29)/t14-,19?,20?/m0/s1
InChIKeyODUNCXOEJCOXAM-JAGHRAMZSA-N
MW436.42 g/mol
LogP1.75
Rot. Bonds7

About 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide

3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide (PubChem CID 142586297) has the molecular formula C20H22F2N4O5 and a molecular weight of 436.42 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
PubChem CID142586297
Molecular FormulaC20H22F2N4O5
Molecular Weight436.42 g/mol
Exact Mass436.16
IUPAC Name3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
SMILESO=C(COc1ccccn1)NC12CCC(NC(=O)c3cc(C(F)F)no3)(CC1)C[C@@H]2O
InChIInChI=1S/C20H22F2N4O5/c21-17(22)12-9-13(31-26-12)18(29)25-19-4-6-20(7-5-19,14(27)10-19)24-15(28)11-30-16-3-1-2-8-23-16/h1-3,8-9,14,17,27H,4-7,10-11H2,(H,24,28)(H,25,29)/t14-,19?,20?/m0/s1
InChIKeyODUNCXOEJCOXAM-JAGHRAMZSA-N
XLogP1.75
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide with MolForge

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Related Compounds

3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
CID 142586382
N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide
CID 142586252
3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
CID 154698769
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-N-methyl-1,2-oxazole-5-carboxamide
CID 155123584
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
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
2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585841
N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide
CID 155123578
[4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155285798
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[(6-methoxy-2-pyridinyl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585690
2-(4-chlorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585937
N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 154698971

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide (CID 142586297) is 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide is O=C(COc1ccccn1)NC12CCC(NC(=O)c3cc(C(F)F)no3)(CC1)C[C@@H]2O.
What is the InChIKey of 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide?
The InChIKey is ODUNCXOEJCOXAM-JAGHRAMZSA-N. The full InChI is InChI=1S/C20H22F2N4O5/c21-17(22)12-9-13(31-26-12)18(29)25-19-4-6-20(7-5-19,14(27)10-19)24-15(28)11-30-16-3-1-2-8-23-16/h1-3,8-9,14,17,27H,4-7,10-11H2,(H,24,28)(H,25,29)/t14-,19?,20?/m0/s1.
What are the key properties of 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide?
3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide has a molecular weight of 436.42 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 142586297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).