methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate

C21H18F2N4O4 — CID 68684968

IUPACmethyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)C1
InChIInChI=1S/C21H18F2N4O4/c1-30-20(29)13-8-12(9-13)11-2-4-14(5-3-11)24-18(28)19-26-27-21(31-19)25-15-6-7-16(22)17(23)10-15/h2-7,10,12-13H,8-9H2,1H3,(H,24,28)(H,25,27)
InChIKeyUFHPZGWNRCMBDX-UHFFFAOYSA-N
MW428.40 g/mol
LogP4.01
Rot. Bonds6

About methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate

methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate (PubChem CID 68684968) has the molecular formula C21H18F2N4O4 and a molecular weight of 428.40 g/mol. Its IUPAC name is methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate
PubChem CID68684968
Molecular FormulaC21H18F2N4O4
Molecular Weight428.40 g/mol
Exact Mass428.13
IUPAC Namemethyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)C1
InChIInChI=1S/C21H18F2N4O4/c1-30-20(29)13-8-12(9-13)11-2-4-14(5-3-11)24-18(28)19-26-27-21(31-19)25-15-6-7-16(22)17(23)10-15/h2-7,10,12-13H,8-9H2,1H3,(H,24,28)(H,25,27)
InChIKeyUFHPZGWNRCMBDX-UHFFFAOYSA-N
XLogP4.01
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 67087422
methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate
CID 68682439
4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58231106
5-(3,4-difluoroanilino)-N-[6-[4-(methoxymethyl)cyclohexyl]oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 143766463
methyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate
CID 69397494
methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 58230932
N-[4-[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 68685545
[4-[4-[[5-[3-(benzenesulfonyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl] acetate
CID 69397895
N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 59464165
5-(2-fluoroanilino)-N-[4-[4-(2-hydroxyethyl)cyclohexyl]phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 59464071
2-[4-[4-[[5-(4-methylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68683617
2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid
CID 68682101

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate (CID 68684968) is methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate is COC(=O)C1CC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)C1.
What is the InChIKey of methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate?
The InChIKey is UFHPZGWNRCMBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O4/c1-30-20(29)13-8-12(9-13)11-2-4-14(5-3-11)24-18(28)19-26-27-21(31-19)25-15-6-7-16(22)17(23)10-15/h2-7,10,12-13H,8-9H2,1H3,(H,24,28)(H,25,27).
What are the key properties of methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate?
methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate has a molecular weight of 428.40 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 68684968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).