methyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate

C24H24ClFN4O5 — CID 58231099

IUPACmethyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Oc2cc(C)c(CC(=O)c3nnc(Nc4ccc(F)c(Cl)c4)o3)cn2)CC1
InChIInChI=1S/C24H24ClFN4O5/c1-13-9-21(34-17-6-3-14(4-7-17)23(32)33-2)27-12-15(13)10-20(31)22-29-30-24(35-22)28-16-5-8-19(26)18(25)11-16/h5,8-9,11-12,14,17H,3-4,6-7,10H2,1-2H3,(H,28,30)
InChIKeyKJEYXNSBGSTFSM-UHFFFAOYSA-N
MW502.93 g/mol
LogP4.85
Rot. Bonds8

About methyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate

methyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 58231099) has the molecular formula C24H24ClFN4O5 and a molecular weight of 502.93 g/mol. Its IUPAC name is methyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID58231099
Molecular FormulaC24H24ClFN4O5
Molecular Weight502.93 g/mol
Exact Mass502.14
IUPAC Namemethyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Oc2cc(C)c(CC(=O)c3nnc(Nc4ccc(F)c(Cl)c4)o3)cn2)CC1
InChIInChI=1S/C24H24ClFN4O5/c1-13-9-21(34-17-6-3-14(4-7-17)23(32)33-2)27-12-15(13)10-20(31)22-29-30-24(35-22)28-16-5-8-19(26)18(25)11-16/h5,8-9,11-12,14,17H,3-4,6-7,10H2,1-2H3,(H,28,30)
InChIKeyKJEYXNSBGSTFSM-UHFFFAOYSA-N
XLogP4.85
TPSA116.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.93
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58230958
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
4-[[5-[2-[5-(3,4-difluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58231063
methyl 4-[[3-chloro-5-[2-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 58231082
methyl 4-[[5-[[5-(4-chloro-2-methoxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 67087595
methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 67087422
5-(3,4-difluoroanilino)-N-[6-[4-(methoxymethyl)cyclohexyl]oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 143766463
methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate
CID 68682439
ethyl 4-[3-fluoro-4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate
CID 59179732
4-[[5-[[5-(2,3-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58231073
4-[[5-[[5-(4-tert-butylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58230961
methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163995486

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 58231099) is methyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(Oc2cc(C)c(CC(=O)c3nnc(Nc4ccc(F)c(Cl)c4)o3)cn2)CC1.
What is the InChIKey of methyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is KJEYXNSBGSTFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O5/c1-13-9-21(34-17-6-3-14(4-7-17)23(32)33-2)27-12-15(13)10-20(31)22-29-30-24(35-22)28-16-5-8-19(26)18(25)11-16/h5,8-9,11-12,14,17H,3-4,6-7,10H2,1-2H3,(H,28,30).
What are the key properties of methyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
methyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 502.93 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[2-[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58231099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).