[4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone

C27H32F3NO3 — CID 162614623

IUPAC[4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(C)(c3ccc(F)cc3)CC2)ccc1CCOCC1CC(F)(F)C1
InChIInChI=1S/C27H32F3NO3/c1-26(22-5-7-23(28)8-6-22)10-12-31(13-11-26)25(32)21-4-3-20(24(15-21)33-2)9-14-34-18-19-16-27(29,30)17-19/h3-8,15,19H,9-14,16-18H2,1-2H3
InChIKeyYEEZDPXNKRTZBA-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.63
Rot. Bonds8

About [4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone

[4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone (PubChem CID 162614623) has the molecular formula C27H32F3NO3 and a molecular weight of 475.55 g/mol. Its IUPAC name is [4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone
PubChem CID162614623
Molecular FormulaC27H32F3NO3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name[4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(C)(c3ccc(F)cc3)CC2)ccc1CCOCC1CC(F)(F)C1
InChIInChI=1S/C27H32F3NO3/c1-26(22-5-7-23(28)8-6-22)10-12-31(13-11-26)25(32)21-4-3-20(24(15-21)33-2)9-14-34-18-19-16-27(29,30)17-19/h3-8,15,19H,9-14,16-18H2,1-2H3
InChIKeyYEEZDPXNKRTZBA-UHFFFAOYSA-N
XLogP5.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,3-difluoroazetidin-1-yl)-(4-ethyl-3-methoxyphenyl)methanone
CID 166828507
(7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone
CID 121387635
[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen
CID 158561479
(4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 78781387
[3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 121387383
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 107160164
[4-(2-bromoethoxy)piperidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 82689439
N-[[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]methyl]-4-fluorobenzamide
CID 24790363
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 80678015
[3-(ethoxymethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110418071
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
(4-fluorophenyl)-[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 134077951

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone?
The IUPAC name of [4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone (CID 162614623) is [4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for [4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone is COc1cc(C(=O)N2CCC(C)(c3ccc(F)cc3)CC2)ccc1CCOCC1CC(F)(F)C1.
What is the InChIKey of [4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone?
The InChIKey is YEEZDPXNKRTZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO3/c1-26(22-5-7-23(28)8-6-22)10-12-31(13-11-26)25(32)21-4-3-20(24(15-21)33-2)9-14-34-18-19-16-27(29,30)17-19/h3-8,15,19H,9-14,16-18H2,1-2H3.
What are the key properties of [4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone?
[4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone has a molecular weight of 475.55 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 162614623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).