N-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline

C23H22F3N3O — CID 175337456

IUPACN-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline
SMILESCNc1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C23H22F3N3O/c1-27-20-13-17(16-5-3-2-4-6-16)7-9-21(20)29-12-11-19(15-29)30-22-10-8-18(14-28-22)23(24,25)26/h2-10,13-14,19,27H,11-12,15H2,1H3/t19-/m1/s1
InChIKeyZRNKNHQVJIBVPG-LJQANCHMSA-N
MW413.44 g/mol
LogP5.47
Rot. Bonds5

About N-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline

N-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline (PubChem CID 175337456) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is N-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline.

Molecular Properties

Compound NameN-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline
PubChem CID175337456
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC NameN-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline
SMILESCNc1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C23H22F3N3O/c1-27-20-13-17(16-5-3-2-4-6-16)7-9-21(20)29-12-11-19(15-29)30-22-10-8-18(14-28-22)23(24,25)26/h2-10,13-14,19,27H,11-12,15H2,1H3/t19-/m1/s1
InChIKeyZRNKNHQVJIBVPG-LJQANCHMSA-N
XLogP5.47
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide
CID 166004444
1-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethanol
CID 170313406
2-phenyl-5-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 175576181
5-(2-methylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile
CID 170313355
[2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine;hydrochloride
CID 166070002
[4-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol
CID 156814470
2-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-N,N-dimethylbenzamide
CID 156815285
6-[1-[2-(hydroxymethyl)-4-phenylphenyl]pyrrolidin-3-yl]oxy-N-methylpyridine-3-carboxamide
CID 166683269
5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
CID 156814447
5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
CID 166004223
2-[(3R)-1-(2-nitrophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
CID 156815273
[5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol
CID 166004205

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline?
The IUPAC name of N-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline (CID 175337456) is N-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline.
What is the SMILES notation for N-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline?
The canonical SMILES for N-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline is CNc1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of N-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline?
The InChIKey is ZRNKNHQVJIBVPG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22F3N3O/c1-27-20-13-17(16-5-3-2-4-6-16)7-9-21(20)29-12-11-19(15-29)30-22-10-8-18(14-28-22)23(24,25)26/h2-10,13-14,19,27H,11-12,15H2,1H3/t19-/m1/s1.
What are the key properties of N-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline?
N-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline has a molecular weight of 413.44 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline is sourced from PubChem (CID 175337456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).