3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine

C25H34FN3O2 — CID 67374008

IUPAC3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine
SMILESCCCCc1nnc(O[C@H]2CCNC[C@@H]2F)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C25H34FN3O2/c1-2-3-9-23-21(16-25(29-28-23)31-24-14-15-27-17-22(24)26)18-10-12-20(13-11-18)30-19-7-5-4-6-8-19/h10-13,16,19,22,24,27H,2-9,14-15,17H2,1H3/t22-,24-/m0/s1
InChIKeyOVDRIAKDYYNNEV-UPVQGACJSA-N
MW427.56 g/mol
LogP5.28
Rot. Bonds8

About 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine

3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine (PubChem CID 67374008) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine.

Molecular Properties

Compound Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine
PubChem CID67374008
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine
SMILESCCCCc1nnc(O[C@H]2CCNC[C@@H]2F)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C25H34FN3O2/c1-2-3-9-23-21(16-25(29-28-23)31-24-14-15-27-17-22(24)26)18-10-12-20(13-11-18)30-19-7-5-4-6-8-19/h10-13,16,19,22,24,27H,2-9,14-15,17H2,1H3/t22-,24-/m0/s1
InChIKeyOVDRIAKDYYNNEV-UPVQGACJSA-N
XLogP5.28
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine?
The IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine (CID 67374008) is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine.
What is the SMILES notation for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine?
The canonical SMILES for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine is CCCCc1nnc(O[C@H]2CCNC[C@@H]2F)cc1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine?
The InChIKey is OVDRIAKDYYNNEV-UPVQGACJSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-2-3-9-23-21(16-25(29-28-23)31-24-14-15-27-17-22(24)26)18-10-12-20(13-11-18)30-19-7-5-4-6-8-19/h10-13,16,19,22,24,27H,2-9,14-15,17H2,1H3/t22-,24-/m0/s1.
What are the key properties of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine?
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine has a molecular weight of 427.56 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine is sourced from PubChem (CID 67374008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).