3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine

C27H37F2N3O2 — CID 58438352

IUPAC3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine
SMILESCCCCc1nnc(O[C@@H]2CN(C)CC[C@H]2C(F)F)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C27H37F2N3O2/c1-3-4-10-24-23(19-11-13-21(14-12-19)33-20-8-6-5-7-9-20)17-26(31-30-24)34-25-18-32(2)16-15-22(25)27(28)29/h11-14,17,20,22,25,27H,3-10,15-16,18H2,1-2H3/t22-,25-/m1/s1
InChIKeyRMRNJTHCSBKZIX-RCZVLFRGSA-N
MW473.61 g/mol
LogP6.16
Rot. Bonds9

About 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine

3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine (PubChem CID 58438352) has the molecular formula C27H37F2N3O2 and a molecular weight of 473.61 g/mol. Its IUPAC name is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine.

Molecular Properties

Compound Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine
PubChem CID58438352
Molecular FormulaC27H37F2N3O2
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine
SMILESCCCCc1nnc(O[C@@H]2CN(C)CC[C@H]2C(F)F)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C27H37F2N3O2/c1-3-4-10-24-23(19-11-13-21(14-12-19)33-20-8-6-5-7-9-20)17-26(31-30-24)34-25-18-32(2)16-15-22(25)27(28)29/h11-14,17,20,22,25,27H,3-10,15-16,18H2,1-2H3/t22-,25-/m1/s1
InChIKeyRMRNJTHCSBKZIX-RCZVLFRGSA-N
XLogP6.16
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine?
The IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine (CID 58438352) is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine.
What is the SMILES notation for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine?
The canonical SMILES for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine is CCCCc1nnc(O[C@@H]2CN(C)CC[C@H]2C(F)F)cc1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine?
The InChIKey is RMRNJTHCSBKZIX-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H37F2N3O2/c1-3-4-10-24-23(19-11-13-21(14-12-19)33-20-8-6-5-7-9-20)17-26(31-30-24)34-25-18-32(2)16-15-22(25)27(28)29/h11-14,17,20,22,25,27H,3-10,15-16,18H2,1-2H3/t22-,25-/m1/s1.
What are the key properties of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine?
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine has a molecular weight of 473.61 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4R)-4-(difluoromethyl)-1-methylpiperidin-3-yl]oxypyridazine is sourced from PubChem (CID 58438352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).