5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide

C22H21F4N3O4 — CID 174983194

IUPAC5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCCOc1cc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(C(C)N)o2)ccc1OC(F)F
InChIInChI=1S/C22H21F4N3O4/c1-3-31-17-8-12(5-7-16(17)32-22(25)26)21-29-18(19(33-21)11(2)27)20(30)28-10-13-4-6-14(23)9-15(13)24/h4-9,11,22H,3,10,27H2,1-2H3,(H,28,30)
InChIKeyVBWLBJGOYHAXAP-UHFFFAOYSA-N
MW467.42 g/mol
LogP4.57
Rot. Bonds9

About 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide

5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 174983194) has the molecular formula C22H21F4N3O4 and a molecular weight of 467.42 g/mol. Its IUPAC name is 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID174983194
Molecular FormulaC22H21F4N3O4
Molecular Weight467.42 g/mol
Exact Mass467.15
IUPAC Name5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCCOc1cc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(C(C)N)o2)ccc1OC(F)F
InChIInChI=1S/C22H21F4N3O4/c1-3-31-17-8-12(5-7-16(17)32-22(25)26)21-29-18(19(33-21)11(2)27)20(30)28-10-13-4-6-14(23)9-15(13)24/h4-9,11,22H,3,10,27H2,1-2H3,(H,28,30)
InChIKeyVBWLBJGOYHAXAP-UHFFFAOYSA-N
XLogP4.57
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174981278
5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174981378
2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid
CID 174981349
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118475895
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 175332360
5-(1-azidoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 175332114
5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 144949409
1-[2-[4-(difluoromethoxy)-3-[5-(dimethylamino)-5-oxopentoxy]phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate
CID 174982996
5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;ethane
CID 144949408
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118475903
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide;hydrochloride
CID 174981688
5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride
CID 118471526

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide (CID 174983194) is 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide is CCOc1cc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(C(C)N)o2)ccc1OC(F)F.
What is the InChIKey of 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is VBWLBJGOYHAXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O4/c1-3-31-17-8-12(5-7-16(17)32-22(25)26)21-29-18(19(33-21)11(2)27)20(30)28-10-13-4-6-14(23)9-15(13)24/h4-9,11,22H,3,10,27H2,1-2H3,(H,28,30).
What are the key properties of 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 467.42 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 174983194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).