3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane

C24H31FN2 — CID 97370656

IUPAC3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESCc1ccc(CN2CCC3(CC2)CCN(Cc2ccc(F)cc2)CC3)cc1
InChIInChI=1S/C24H31FN2/c1-20-2-4-21(5-3-20)18-26-14-10-24(11-15-26)12-16-27(17-13-24)19-22-6-8-23(25)9-7-22/h2-9H,10-19H2,1H3
InChIKeyMXUBYYQNMRICNR-UHFFFAOYSA-N
MW366.52 g/mol
LogP5.01
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane

3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 97370656) has the molecular formula C24H31FN2 and a molecular weight of 366.52 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane
PubChem CID97370656
Molecular FormulaC24H31FN2
Molecular Weight366.52 g/mol
Exact Mass366.25
IUPAC Name3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESCc1ccc(CN2CCC3(CC2)CCN(Cc2ccc(F)cc2)CC3)cc1
InChIInChI=1S/C24H31FN2/c1-20-2-4-21(5-3-20)18-26-14-10-24(11-15-26)12-16-27(17-13-24)19-22-6-8-23(25)9-7-22/h2-9H,10-19H2,1H3
InChIKeyMXUBYYQNMRICNR-UHFFFAOYSA-N
XLogP5.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-difluoro-1-[(4-fluorophenyl)methyl]piperidine
CID 58243431
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 139159419
9-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370659
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833804
1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 881940
1-[(4-methylphenyl)methyl]azepane
CID 3951815
[4-amino-1-[(4-methylphenyl)methyl]piperidin-4-yl]methanol
CID 117012093
1-[(4-fluorophenyl)methyl]-3-methylpyrrolidin-3-ol
CID 103728801
1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155841213
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane (CID 97370656) is 3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane is Cc1ccc(CN2CCC3(CC2)CCN(Cc2ccc(F)cc2)CC3)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is MXUBYYQNMRICNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2/c1-20-2-4-21(5-3-20)18-26-14-10-24(11-15-26)12-16-27(17-13-24)19-22-6-8-23(25)9-7-22/h2-9H,10-19H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane?
3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 366.52 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97370656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).