ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone

C27H28F4N2O2 — CID 163266741

IUPACethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone
SMILESCC.O=C(c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)N1CC2(CN(CCF)C2)C1
InChIInChI=1S/C25H22F4N2O2.C2H6/c26-10-11-30-13-24(14-30)15-31(16-24)23(32)18-4-9-21-17(12-18)2-1-3-22(21)33-20-7-5-19(6-8-20)25(27,28)29;1-2/h1-9,12H,10-11,13-16H2;1-2H3
InChIKeyUJBMUYKUFJGPIM-UHFFFAOYSA-N
MW488.53 g/mol
LogP6.40
Rot. Bonds5

About ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone

ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone (PubChem CID 163266741) has the molecular formula C27H28F4N2O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone.

Molecular Properties

Compound Nameethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone
PubChem CID163266741
Molecular FormulaC27H28F4N2O2
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Nameethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone
SMILESCC.O=C(c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)N1CC2(CN(CCF)C2)C1
InChIInChI=1S/C25H22F4N2O2.C2H6/c26-10-11-30-13-24(14-30)15-31(16-24)23(32)18-4-9-21-17(12-18)2-1-3-22(21)33-20-7-5-19(6-8-20)25(27,28)29;1-2/h1-9,12H,10-11,13-16H2;1-2H3
InChIKeyUJBMUYKUFJGPIM-UHFFFAOYSA-N
XLogP6.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[6-(2-methoxyethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone
CID 163266718
propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
CID 163266760
N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]acetamide
CID 163266717
tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate
CID 163266725
(3-aminoazetidin-1-yl)-[5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]methanone
CID 174178427
[5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone
CID 174178429
N-[(2S)-1-methoxypropan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214013
N-(4-aminobutan-2-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214020
[5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone
CID 167034833
3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid
CID 155213895
N-ethyl-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;formamide
CID 155713246
(4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
CID 155223381

Frequently Asked Questions

What is the IUPAC name of ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone?
The IUPAC name of ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone (CID 163266741) is ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone.
What is the SMILES notation for ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone?
The canonical SMILES for ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone is CC.O=C(c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)N1CC2(CN(CCF)C2)C1.
What is the InChIKey of ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone?
The InChIKey is UJBMUYKUFJGPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O2.C2H6/c26-10-11-30-13-24(14-30)15-31(16-24)23(32)18-4-9-21-17(12-18)2-1-3-22(21)33-20-7-5-19(6-8-20)25(27,28)29;1-2/h1-9,12H,10-11,13-16H2;1-2H3.
What are the key properties of ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone?
ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone has a molecular weight of 488.53 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone is sourced from PubChem (CID 163266741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).