N-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide

C38H44F2N2O4 — CID 18396398

IUPACN-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide
SMILESO=CNC[C@H]1O[C@@H](C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)Cc2c1ccc1c2OC2(CCCCC2)O1
InChIInChI=1S/C38H44F2N2O4/c39-29-10-6-26(7-11-29)31(27-8-12-30(40)13-9-27)5-4-20-42-21-16-28(17-22-42)35-23-33-32(36(44-35)24-41-25-43)14-15-34-37(33)46-38(45-34)18-2-1-3-19-38/h6-15,25,28,31,35-36H,1-5,16-24H2,(H,41,43)/t35-,36-/m1/s1
InChIKeyUBMWNHFGAFGKIH-LQFQNGICSA-N
MW630.78 g/mol
LogP7.45
Rot. Bonds10

About N-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide

N-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide (PubChem CID 18396398) has the molecular formula C38H44F2N2O4 and a molecular weight of 630.78 g/mol. Its IUPAC name is N-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide
PubChem CID18396398
Molecular FormulaC38H44F2N2O4
Molecular Weight630.78 g/mol
Exact Mass630.33
IUPAC NameN-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide
SMILESO=CNC[C@H]1O[C@@H](C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)Cc2c1ccc1c2OC2(CCCCC2)O1
InChIInChI=1S/C38H44F2N2O4/c39-29-10-6-26(7-11-29)31(27-8-12-30(40)13-9-27)5-4-20-42-21-16-28(17-22-42)35-23-33-32(36(44-35)24-41-25-43)14-15-34-37(33)46-38(45-34)18-2-1-3-19-38/h6-15,25,28,31,35-36H,1-5,16-24H2,(H,41,43)/t35-,36-/m1/s1
InChIKeyUBMWNHFGAFGKIH-LQFQNGICSA-N
XLogP7.45
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide?
The IUPAC name of N-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide (CID 18396398) is N-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide.
What is the SMILES notation for N-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide?
The canonical SMILES for N-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide is O=CNC[C@H]1O[C@@H](C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)Cc2c1ccc1c2OC2(CCCCC2)O1.
What is the InChIKey of N-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide?
The InChIKey is UBMWNHFGAFGKIH-LQFQNGICSA-N. The full InChI is InChI=1S/C38H44F2N2O4/c39-29-10-6-26(7-11-29)31(27-8-12-30(40)13-9-27)5-4-20-42-21-16-28(17-22-42)35-23-33-32(36(44-35)24-41-25-43)14-15-34-37(33)46-38(45-34)18-2-1-3-19-38/h6-15,25,28,31,35-36H,1-5,16-24H2,(H,41,43)/t35-,36-/m1/s1.
What are the key properties of N-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide?
N-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide has a molecular weight of 630.78 g/mol, XLogP of 7.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,8R)-8-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide is sourced from PubChem (CID 18396398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).