4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid

C22H27FN4O5 — CID 46701326

IUPAC4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)c(F)c1)c1nnc(NC2CCCCC2)o1
InChIInChI=1S/C22H27FN4O5/c23-17-12-15(8-11-18(17)31-16-9-6-13(7-10-16)21(29)30)24-19(28)20-26-27-22(32-20)25-14-4-2-1-3-5-14/h8,11-14,16H,1-7,9-10H2,(H,24,28)(H,25,27)(H,29,30)
InChIKeyDVUASEGJOJXECU-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.23
Rot. Bonds7

About 4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid

4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid (PubChem CID 46701326) has the molecular formula C22H27FN4O5 and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
PubChem CID46701326
Molecular FormulaC22H27FN4O5
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)c(F)c1)c1nnc(NC2CCCCC2)o1
InChIInChI=1S/C22H27FN4O5/c23-17-12-15(8-11-18(17)31-16-9-6-13(7-10-16)21(29)30)24-19(28)20-26-27-22(32-20)25-14-4-2-1-3-5-14/h8,11-14,16H,1-7,9-10H2,(H,24,28)(H,25,27)(H,29,30)
InChIKeyDVUASEGJOJXECU-UHFFFAOYSA-N
XLogP4.23
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58231106
4-[(4-cyclobutyloxy-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122086184
4-[4-[[5-[3-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
CID 23652485
5-[(4-cyclobutyloxy-3-fluorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120689111
4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
CID 23652427
4-[[5-[[5-(4-tert-butylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58230961
methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate
CID 68682439
2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid
CID 143243216
4-[[5-[[5-(2,3-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58231073
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
methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 67087422
dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate
CID 168568895

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid (CID 46701326) is 4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(OC2CCC(C(=O)O)CC2)c(F)c1)c1nnc(NC2CCCCC2)o1.
What is the InChIKey of 4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is DVUASEGJOJXECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O5/c23-17-12-15(8-11-18(17)31-16-9-6-13(7-10-16)21(29)30)24-19(28)20-26-27-22(32-20)25-14-4-2-1-3-5-14/h8,11-14,16H,1-7,9-10H2,(H,24,28)(H,25,27)(H,29,30).
What are the key properties of 4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?
4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 446.48 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46701326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).