N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide

C22H24FN5O2 — CID 59464165

IUPACN-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
SMILESNCC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)CC1
InChIInChI=1S/C22H24FN5O2/c23-18-3-1-2-4-19(18)26-22-28-27-21(30-22)20(29)25-17-11-9-16(10-12-17)15-7-5-14(13-24)6-8-15/h1-4,9-12,14-15H,5-8,13,24H2,(H,25,29)(H,26,28)
InChIKeyXXTRFQIRGWRYMC-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.44
Rot. Bonds6

About N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide

N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 59464165) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
PubChem CID59464165
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC NameN-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
SMILESNCC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)CC1
InChIInChI=1S/C22H24FN5O2/c23-18-3-1-2-4-19(18)26-22-28-27-21(30-22)20(29)25-17-11-9-16(10-12-17)15-7-5-14(13-24)6-8-15/h1-4,9-12,14-15H,5-8,13,24H2,(H,25,29)(H,26,28)
InChIKeyXXTRFQIRGWRYMC-UHFFFAOYSA-N
XLogP4.44
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-fluoroanilino)-N-[4-[4-(2-hydroxyethyl)cyclohexyl]phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 59464071
N-[4-[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 68685545
methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 91417316
(2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 68681801
2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68683346
2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68681985
2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid
CID 68686576
methyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate
CID 69397494
2-[4-[4-[[5-(4-methylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68683617
2-[4-[4-[[5-[4-(trifluoromethylsulfanyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68685663
2-[4-[4-[[5-(4-ethylsulfonylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68685352
2-[4-[4-[[5-(3-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68684028

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide (CID 59464165) is N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide is NCC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)CC1.
What is the InChIKey of N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is XXTRFQIRGWRYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c23-18-3-1-2-4-19(18)26-22-28-27-21(30-22)20(29)25-17-11-9-16(10-12-17)15-7-5-14(13-24)6-8-15/h1-4,9-12,14-15H,5-8,13,24H2,(H,25,29)(H,26,28).
What are the key properties of N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 59464165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).