7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid

C25H24F2N4O4 — CID 73441792

IUPAC7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid
SMILESO=C(Nc1ccc(C2CCC3(CC2)CC(C(=O)O)C3)cc1)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIInChI=1S/C25H24F2N4O4/c26-19-6-5-18(11-20(19)27)29-24-31-30-22(35-24)21(32)28-17-3-1-14(2-4-17)15-7-9-25(10-8-15)12-16(13-25)23(33)34/h1-6,11,15-16H,7-10,12-13H2,(H,28,32)(H,29,31)(H,33,34)
InChIKeyKUTLXSJPJBJARC-UHFFFAOYSA-N
MW482.49 g/mol
LogP5.48
Rot. Bonds6

About 7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid

7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid (PubChem CID 73441792) has the molecular formula C25H24F2N4O4 and a molecular weight of 482.49 g/mol. Its IUPAC name is 7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid
PubChem CID73441792
Molecular FormulaC25H24F2N4O4
Molecular Weight482.49 g/mol
Exact Mass482.18
IUPAC Name7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid
SMILESO=C(Nc1ccc(C2CCC3(CC2)CC(C(=O)O)C3)cc1)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIInChI=1S/C25H24F2N4O4/c26-19-6-5-18(11-20(19)27)29-24-31-30-22(35-24)21(32)28-17-3-1-14(2-4-17)15-7-9-25(10-8-15)12-16(13-25)23(33)34/h1-6,11,15-16H,7-10,12-13H2,(H,28,32)(H,29,31)(H,33,34)
InChIKeyKUTLXSJPJBJARC-UHFFFAOYSA-N
XLogP5.48
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid (CID 73441792) is 7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid is O=C(Nc1ccc(C2CCC3(CC2)CC(C(=O)O)C3)cc1)c1nnc(Nc2ccc(F)c(F)c2)o1.
What is the InChIKey of 7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid?
The InChIKey is KUTLXSJPJBJARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O4/c26-19-6-5-18(11-20(19)27)29-24-31-30-22(35-24)21(32)28-17-3-1-14(2-4-17)15-7-9-25(10-8-15)12-16(13-25)23(33)34/h1-6,11,15-16H,7-10,12-13H2,(H,28,32)(H,29,31)(H,33,34).
What are the key properties of 7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid?
7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid has a molecular weight of 482.49 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 73441792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).