1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]

C24H32F3NO3 — CID 58199073

IUPAC1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]
SMILESCOC1(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CCC(C(F)(F)F)CC1
InChIInChI=1S/C24H32F3NO3/c1-29-22(9-7-18(8-10-22)24(25,26)27)19-5-6-21-17(15-19)16-30-23(31-21)11-13-28(14-12-23)20-3-2-4-20/h5-6,15,18,20H,2-4,7-14,16H2,1H3
InChIKeyIXPICZURWONSIV-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.53
Rot. Bonds3

About 1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]

1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine] (PubChem CID 58199073) has the molecular formula C24H32F3NO3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine].

Molecular Properties

Compound Name1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]
PubChem CID58199073
Molecular FormulaC24H32F3NO3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]
SMILESCOC1(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CCC(C(F)(F)F)CC1
InChIInChI=1S/C24H32F3NO3/c1-29-22(9-7-18(8-10-22)24(25,26)27)19-5-6-21-17(15-19)16-30-23(31-21)11-13-28(14-12-23)20-3-2-4-20/h5-6,15,18,20H,2-4,7-14,16H2,1H3
InChIKeyIXPICZURWONSIV-UHFFFAOYSA-N
XLogP5.53
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
The IUPAC name of 1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine] (CID 58199073) is 1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine].
What is the SMILES notation for 1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
The canonical SMILES for 1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine] is COC1(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
The InChIKey is IXPICZURWONSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3NO3/c1-29-22(9-7-18(8-10-22)24(25,26)27)19-5-6-21-17(15-19)16-30-23(31-21)11-13-28(14-12-23)20-3-2-4-20/h5-6,15,18,20H,2-4,7-14,16H2,1H3.
What are the key properties of 1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine] has a molecular weight of 439.52 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclobutyl-6-[1-methoxy-4-(trifluoromethyl)cyclohexyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine] is sourced from PubChem (CID 58199073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).