[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone

C21H20ClF5N2O3 — CID 138473885

IUPAC[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone
SMILESCC1(c2ccccn2)CCN(C(=O)c2ccc(OCCOC(F)(F)F)c(Cl)c2)CC1(F)F
InChIInChI=1S/C21H20ClF5N2O3/c1-19(17-4-2-3-8-28-17)7-9-29(13-20(19,23)24)18(30)14-5-6-16(15(22)12-14)31-10-11-32-21(25,26)27/h2-6,8,12H,7,9-11,13H2,1H3
InChIKeyDNRYNMVWJQDLLC-UHFFFAOYSA-N
MW478.85 g/mol
LogP5.09
Rot. Bonds6

About [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone

[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone (PubChem CID 138473885) has the molecular formula C21H20ClF5N2O3 and a molecular weight of 478.85 g/mol. Its IUPAC name is [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone
PubChem CID138473885
Molecular FormulaC21H20ClF5N2O3
Molecular Weight478.85 g/mol
Exact Mass478.11
IUPAC Name[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone
SMILESCC1(c2ccccn2)CCN(C(=O)c2ccc(OCCOC(F)(F)F)c(Cl)c2)CC1(F)F
InChIInChI=1S/C21H20ClF5N2O3/c1-19(17-4-2-3-8-28-17)7-9-29(13-20(19,23)24)18(30)14-5-6-16(15(22)12-14)31-10-11-32-21(25,26)27/h2-6,8,12H,7,9-11,13H2,1H3
InChIKeyDNRYNMVWJQDLLC-UHFFFAOYSA-N
XLogP5.09
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(7,7-difluoro-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 87055683
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 121387486
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone
CID 121387622
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(5-pyridin-2-yl-2-azabicyclo[3.1.1]heptan-2-yl)methanone
CID 138473916
[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 121387349
[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone
CID 138474017
[(7aS)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387314
[(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387547
[7a-(3-chloro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387674
[(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
CID 150991519
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 138473864
[4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 155701648

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone (CID 138473885) is [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone is CC1(c2ccccn2)CCN(C(=O)c2ccc(OCCOC(F)(F)F)c(Cl)c2)CC1(F)F.
What is the InChIKey of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone?
The InChIKey is DNRYNMVWJQDLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF5N2O3/c1-19(17-4-2-3-8-28-17)7-9-29(13-20(19,23)24)18(30)14-5-6-16(15(22)12-14)31-10-11-32-21(25,26)27/h2-6,8,12H,7,9-11,13H2,1H3.
What are the key properties of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone?
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone has a molecular weight of 478.85 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 138473885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).