[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone

C20H21F3N2O — CID 124612845

IUPAC[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H21F3N2O/c1-24-12-14-10-11-25(13-14)19(26)18-5-3-2-4-17(18)15-6-8-16(9-7-15)20(21,22)23/h2-9,14,24H,10-13H2,1H3/t14-/m0/s1
InChIKeyGIYQHKMBMCBSFJ-AWEZNQCLSA-N
MW362.39 g/mol
LogP4.05
Rot. Bonds4

About [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone

[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 124612845) has the molecular formula C20H21F3N2O and a molecular weight of 362.39 g/mol. Its IUPAC name is [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID124612845
Molecular FormulaC20H21F3N2O
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H21F3N2O/c1-24-12-14-10-11-25(13-14)19(26)18-5-3-2-4-17(18)15-6-8-16(9-7-15)20(21,22)23/h2-9,14,24H,10-13H2,1H3/t14-/m0/s1
InChIKeyGIYQHKMBMCBSFJ-AWEZNQCLSA-N
XLogP4.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 111560971
1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124613081
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119636698
[3-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345
[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613150
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
2-methyl-N-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]benzamide
CID 39511855
[3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119594333
(2-chloro-5-phenylphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613032
N-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]benzamide
CID 119540740
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone
CID 119541317

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone (CID 124612845) is [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone.
What is the SMILES notation for [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone is CNC[C@@H]1CCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is GIYQHKMBMCBSFJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21F3N2O/c1-24-12-14-10-11-25(13-14)19(26)18-5-3-2-4-17(18)15-6-8-16(9-7-15)20(21,22)23/h2-9,14,24H,10-13H2,1H3/t14-/m0/s1.
What are the key properties of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 362.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 124612845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).