[5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone

C23H22F2N2O2 — CID 174178429

IUPAC[5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone
SMILESCC(F)(F)c1ccc(Oc2cccc3cc(C(=O)N4CCNCC4)ccc23)cc1
InChIInChI=1S/C23H22F2N2O2/c1-23(24,25)18-6-8-19(9-7-18)29-21-4-2-3-16-15-17(5-10-20(16)21)22(28)27-13-11-26-12-14-27/h2-10,15,26H,11-14H2,1H3
InChIKeyRHMGZJPDVZDDHD-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.79
Rot. Bonds4

About [5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone

[5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone (PubChem CID 174178429) has the molecular formula C23H22F2N2O2 and a molecular weight of 396.44 g/mol. Its IUPAC name is [5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone
PubChem CID174178429
Molecular FormulaC23H22F2N2O2
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name[5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone
SMILESCC(F)(F)c1ccc(Oc2cccc3cc(C(=O)N4CCNCC4)ccc23)cc1
InChIInChI=1S/C23H22F2N2O2/c1-23(24,25)18-6-8-19(9-7-18)29-21-4-2-3-16-15-17(5-10-20(16)21)22(28)27-13-11-26-12-14-27/h2-10,15,26H,11-14H2,1H3
InChIKeyRHMGZJPDVZDDHD-UHFFFAOYSA-N
XLogP4.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminoazetidin-1-yl)-[5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]methanone
CID 174178427
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
ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone
CID 163266741
[6-(2-methoxyethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone
CID 163266718
[5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone
CID 167034833
N-[(1S)-1-(3-fluoroazetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213896
N-cyano-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214031
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid
CID 155213927
1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride
CID 119417574

Frequently Asked Questions

What is the IUPAC name of [5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone (CID 174178429) is [5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone is CC(F)(F)c1ccc(Oc2cccc3cc(C(=O)N4CCNCC4)ccc23)cc1.
What is the InChIKey of [5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone?
The InChIKey is RHMGZJPDVZDDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O2/c1-23(24,25)18-6-8-19(9-7-18)29-21-4-2-3-16-15-17(5-10-20(16)21)22(28)27-13-11-26-12-14-27/h2-10,15,26H,11-14H2,1H3.
What are the key properties of [5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone?
[5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone has a molecular weight of 396.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 174178429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).