[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine

C23H22F3N3O — CID 156814659

IUPAC[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine
SMILESNCc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)19-7-9-22(28-14-19)30-20-10-11-29(15-20)21-8-6-17(12-18(21)13-27)16-4-2-1-3-5-16/h1-9,12,14,20H,10-11,13,15,27H2/t20-/m0/s1
InChIKeyFUBLHYIKRFYIMQ-FQEVSTJZSA-N
MW413.44 g/mol
LogP4.88
Rot. Bonds5

About [5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine

[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine (PubChem CID 156814659) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is [5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine.

Molecular Properties

Compound Name[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine
PubChem CID156814659
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine
SMILESNCc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)19-7-9-22(28-14-19)30-20-10-11-29(15-20)21-8-6-17(12-18(21)13-27)16-4-2-1-3-5-16/h1-9,12,14,20H,10-11,13,15,27H2/t20-/m0/s1
InChIKeyFUBLHYIKRFYIMQ-FQEVSTJZSA-N
XLogP4.88
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine?
The IUPAC name of [5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine (CID 156814659) is [5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine.
What is the SMILES notation for [5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine?
The canonical SMILES for [5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine is NCc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of [5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine?
The InChIKey is FUBLHYIKRFYIMQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22F3N3O/c24-23(25,26)19-7-9-22(28-14-19)30-20-10-11-29(15-20)21-8-6-17(12-18(21)13-27)16-4-2-1-3-5-16/h1-9,12,14,20H,10-11,13,15,27H2/t20-/m0/s1.
What are the key properties of [5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine?
[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine has a molecular weight of 413.44 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanamine is sourced from PubChem (CID 156814659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).