2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid

C27H31FN6O5 — CID 143243216

IUPAC2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ccc(NC(=O)c3nnc(NC4CCC(Oc5ccc(F)cc5)CC4)o3)cn2)CC1
InChIInChI=1S/C27H31FN6O5/c28-18-1-6-21(7-2-18)38-22-8-3-19(4-9-22)31-27-33-32-26(39-27)25(37)30-20-5-10-23(29-16-20)34-13-11-17(12-14-34)15-24(35)36/h1-2,5-7,10,16-17,19,22H,3-4,8-9,11-15H2,(H,30,37)(H,31,33)(H,35,36)
InChIKeyOAUQMXURABYZGH-UHFFFAOYSA-N
MW538.58 g/mol
LogP4.35
Rot. Bonds9

About 2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid

2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid (PubChem CID 143243216) has the molecular formula C27H31FN6O5 and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid
PubChem CID143243216
Molecular FormulaC27H31FN6O5
Molecular Weight538.58 g/mol
Exact Mass538.23
IUPAC Name2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ccc(NC(=O)c3nnc(NC4CCC(Oc5ccc(F)cc5)CC4)o3)cn2)CC1
InChIInChI=1S/C27H31FN6O5/c28-18-1-6-21(7-2-18)38-22-8-3-19(4-9-22)31-27-33-32-26(39-27)25(37)30-20-5-10-23(29-16-20)34-13-11-17(12-14-34)15-24(35)36/h1-2,5-7,10,16-17,19,22H,3-4,8-9,11-15H2,(H,30,37)(H,31,33)(H,35,36)
InChIKeyOAUQMXURABYZGH-UHFFFAOYSA-N
XLogP4.35
TPSA142.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[1-[5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid
CID 59464337
1-[5-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride
CID 68779663
methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
CID 91264909
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
4-[5-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 68684583
N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 59464141
4-[4-[[5-(cyclohexylamino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 46701326
5-(2-fluoroanilino)-N-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 59464215
2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
CID 157390409
5-(3-methoxyanilino)-N-(6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazole-2-carboxamide
CID 11538502
4-[4-[[5-[3-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
CID 23652485
4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
CID 23652427

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid?
The IUPAC name of 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) is 2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2ccc(NC(=O)c3nnc(NC4CCC(Oc5ccc(F)cc5)CC4)o3)cn2)CC1.
What is the InChIKey of 2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid?
The InChIKey is OAUQMXURABYZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O5/c28-18-1-6-21(7-2-18)38-22-8-3-19(4-9-22)31-27-33-32-26(39-27)25(37)30-20-5-10-23(29-16-20)34-13-11-17(12-14-34)15-24(35)36/h1-2,5-7,10,16-17,19,22H,3-4,8-9,11-15H2,(H,30,37)(H,31,33)(H,35,36).
What are the key properties of 2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid?
2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid has a molecular weight of 538.58 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[[5-[[4-(4-fluorophenoxy)cyclohexyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 143243216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).