[(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C21H19F6NO3 — CID 93223765

IUPAC[(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@H](OCc2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C21H19F6NO3/c22-20(23,24)16-8-6-15(7-9-16)19(29)28-10-2-5-18(12-28)30-13-14-3-1-4-17(11-14)31-21(25,26)27/h1,3-4,6-9,11,18H,2,5,10,12-13H2/t18-/m0/s1
InChIKeyKWTQLUIHOKOJEJ-SFHVURJKSA-N
MW447.38 g/mol
LogP5.43
Rot. Bonds5

About [(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 93223765) has the molecular formula C21H19F6NO3 and a molecular weight of 447.38 g/mol. Its IUPAC name is [(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID93223765
Molecular FormulaC21H19F6NO3
Molecular Weight447.38 g/mol
Exact Mass447.13
IUPAC Name[(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@H](OCc2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C21H19F6NO3/c22-20(23,24)16-8-6-15(7-9-16)19(29)28-10-2-5-18(12-28)30-13-14-3-1-4-17(11-14)31-21(25,26)27/h1,3-4,6-9,11,18H,2,5,10,12-13H2/t18-/m0/s1
InChIKeyKWTQLUIHOKOJEJ-SFHVURJKSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

(4-chlorophenyl)-[(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 93223787
(3-bromophenyl)-[3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 46029037
(4-chlorophenyl)-[(3S)-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
CID 93223653
[3-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46028989
2-phenyl-1-[3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]ethanone
CID 42844188
(4-chlorophenyl)-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
CID 46028668
(3-chlorophenyl)-[(3S)-3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 93223760
(3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 46029016
[3-[(2-chlorophenyl)methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46028836
[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 91770782
[3-[(3-fluorophenyl)methoxy]piperidin-1-yl]-(4-methylphenyl)methanone
CID 42844148
[3-[(3-chlorophenyl)methoxy]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 46028783

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 93223765) is [(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@H](OCc2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of [(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is KWTQLUIHOKOJEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19F6NO3/c22-20(23,24)16-8-6-15(7-9-16)19(29)28-10-2-5-18(12-28)30-13-14-3-1-4-17(11-14)31-21(25,26)27/h1,3-4,6-9,11,18H,2,5,10,12-13H2/t18-/m0/s1.
What are the key properties of [(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 447.38 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 93223765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).