6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate

C25H23F3N5O5- — CID 154047471

IUPAC6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate
SMILESO=C(Nc1ccc(C2CCC3(CC2)CC3C(=O)[O-])cc1)c1nnc(Nc2ccc(OCC(F)(F)F)nc2)o1
InChIInChI=1S/C25H24F3N5O5/c26-25(27,28)13-37-19-6-5-17(12-29-19)31-23-33-32-21(38-23)20(34)30-16-3-1-14(2-4-16)15-7-9-24(10-8-15)11-18(24)22(35)36/h1-6,12,15,18H,7-11,13H2,(H,30,34)(H,31,33)(H,35,36)/p-1
InChIKeyITZSYMBNQIZLQU-UHFFFAOYSA-M
MW530.48 g/mol
LogP3.82
Rot. Bonds8

About 6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate

6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate (PubChem CID 154047471) has the molecular formula C25H23F3N5O5- and a molecular weight of 530.48 g/mol. Its IUPAC name is 6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Name6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate
PubChem CID154047471
Molecular FormulaC25H23F3N5O5-
Molecular Weight530.48 g/mol
Exact Mass530.17
IUPAC Name6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate
SMILESO=C(Nc1ccc(C2CCC3(CC2)CC3C(=O)[O-])cc1)c1nnc(Nc2ccc(OCC(F)(F)F)nc2)o1
InChIInChI=1S/C25H24F3N5O5/c26-25(27,28)13-37-19-6-5-17(12-29-19)31-23-33-32-21(38-23)20(34)30-16-3-1-14(2-4-16)15-7-9-24(10-8-15)11-18(24)22(35)36/h1-6,12,15,18H,7-11,13H2,(H,30,34)(H,31,33)(H,35,36)/p-1
InChIKeyITZSYMBNQIZLQU-UHFFFAOYSA-M
XLogP3.82
TPSA142.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[4-[[5-[4-(trifluoromethylsulfanyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68685663
N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;hydrochloride
CID 67239256
2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68683346
2-[4-[4-[[5-(4-methylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68683617
(3S)-3-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]phenyl]pyrrolidine-1-carboxylic acid
CID 151388230
5-(2-fluoroanilino)-N-[4-[4-(2-hydroxyethyl)cyclohexyl]phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 59464071
2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68686095
N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]spiro[2.4]heptane-2-carboxamide
CID 139007140
methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
CID 91264909
N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 59464165
2-[4-[4-[[5-(4-ethylsulfonylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68685352
2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 87540024

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate?
The IUPAC name of 6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate (CID 154047471) is 6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate.
What is the SMILES notation for 6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate?
The canonical SMILES for 6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate is O=C(Nc1ccc(C2CCC3(CC2)CC3C(=O)[O-])cc1)c1nnc(Nc2ccc(OCC(F)(F)F)nc2)o1.
What is the InChIKey of 6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate?
The InChIKey is ITZSYMBNQIZLQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24F3N5O5/c26-25(27,28)13-37-19-6-5-17(12-29-19)31-23-33-32-21(38-23)20(34)30-16-3-1-14(2-4-16)15-7-9-24(10-8-15)11-18(24)22(35)36/h1-6,12,15,18H,7-11,13H2,(H,30,34)(H,31,33)(H,35,36)/p-1.
What are the key properties of 6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate?
6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate has a molecular weight of 530.48 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 154047471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).