2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone

C22H19F3N2O2 — CID 100737650

IUPAC2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1cccc2ccccc12)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C22H19F3N2O2/c23-22(24,25)17-8-10-26-20(13-17)29-18-9-11-27(14-18)21(28)12-16-6-3-5-15-4-1-2-7-19(15)16/h1-8,10,13,18H,9,11-12,14H2/t18-/m0/s1
InChIKeySBLMKXRYPXCSTQ-SFHVURJKSA-N
MW400.40 g/mol
LogP4.48
Rot. Bonds4

About 2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone

2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone (PubChem CID 100737650) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
PubChem CID100737650
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1cccc2ccccc12)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C22H19F3N2O2/c23-22(24,25)17-8-10-26-20(13-17)29-18-9-11-27(14-18)21(28)12-16-6-3-5-15-4-1-2-7-19(15)16/h1-8,10,13,18H,9,11-12,14H2/t18-/m0/s1
InChIKeySBLMKXRYPXCSTQ-SFHVURJKSA-N
XLogP4.48
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 117054478
2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 91815800
3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one
CID 91815788
pyrimidin-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738519
ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate
CID 91625429
(3-bromophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625432
(3R)-N-tert-butyl-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxamide
CID 100738596
1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]imidazolidin-2-one
CID 100738977
furan-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100737713
(2-methylimidazo[1,2-a]pyridin-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625447
phenyl-[2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]phenyl]methanone
CID 91625422
(4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625430

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone (CID 100737650) is 2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone is O=C(Cc1cccc2ccccc12)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of 2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?
The InChIKey is SBLMKXRYPXCSTQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c23-22(24,25)17-8-10-26-20(13-17)29-18-9-11-27(14-18)21(28)12-16-6-3-5-15-4-1-2-7-19(15)16/h1-8,10,13,18H,9,11-12,14H2/t18-/m0/s1.
What are the key properties of 2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?
2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone has a molecular weight of 400.40 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 100737650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).