[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

C20H17Cl2F5N4O2 — CID 175984124

IUPAC[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESO=C(N1CC2(CNCC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1)C1(C(F)(F)F)CC1
InChIInChI=1S/C20H17Cl2F5N4O2/c21-12-2-1-10(5-13(12)22)19(23,24)15-30-29-14(33-15)11-6-28-7-17(11)8-31(9-17)16(32)18(3-4-18)20(25,26)27/h1-2,5,11,28H,3-4,6-9H2
InChIKeyXQWYPZUDBYOMLS-UHFFFAOYSA-N
MW511.28 g/mol
LogP4.37
Rot. Bonds4

About [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 175984124) has the molecular formula C20H17Cl2F5N4O2 and a molecular weight of 511.28 g/mol. Its IUPAC name is [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
PubChem CID175984124
Molecular FormulaC20H17Cl2F5N4O2
Molecular Weight511.28 g/mol
Exact Mass510.06
IUPAC Name[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESO=C(N1CC2(CNCC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1)C1(C(F)(F)F)CC1
InChIInChI=1S/C20H17Cl2F5N4O2/c21-12-2-1-10(5-13(12)22)19(23,24)15-30-29-14(33-15)11-6-28-7-17(11)8-31(9-17)16(32)18(3-4-18)20(25,26)27/h1-2,5,11,28H,3-4,6-9H2
InChIKeyXQWYPZUDBYOMLS-UHFFFAOYSA-N
XLogP4.37
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.28
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 175984124) is [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is O=C(N1CC2(CNCC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1)C1(C(F)(F)F)CC1.
What is the InChIKey of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is XQWYPZUDBYOMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F5N4O2/c21-12-2-1-10(5-13(12)22)19(23,24)15-30-29-14(33-15)11-6-28-7-17(11)8-31(9-17)16(32)18(3-4-18)20(25,26)27/h1-2,5,11,28H,3-4,6-9H2.
What are the key properties of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 511.28 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 175984124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).