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

C17H21F3N2O — CID 124779499

IUPAC[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESCNC[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H21F3N2O/c1-21-9-11-6-7-22(10-11)16(23)15-8-14(15)12-2-4-13(5-3-12)17(18,19)20/h2-5,11,14-15,21H,6-10H2,1H3/t11-,14-,15+/m0/s1
InChIKeySSIBFSDACHPAHF-TUKIKUTGSA-N
MW326.36 g/mol
LogP2.88
Rot. Bonds4

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

[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 124779499) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID124779499
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESCNC[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H21F3N2O/c1-21-9-11-6-7-22(10-11)16(23)15-8-14(15)12-2-4-13(5-3-12)17(18,19)20/h2-5,11,14-15,21H,6-10H2,1H3/t11-,14-,15+/m0/s1
InChIKeySSIBFSDACHPAHF-TUKIKUTGSA-N
XLogP2.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone with MolForge

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Related Compounds

[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 125134576
[(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 124698676
[(3S)-3-aminopyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 124702790
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 119544756
[2-(3,4-dichlorophenyl)cyclopropyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539791
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-naphthalen-2-ylcyclopropyl)methanone;hydrochloride
CID 119540877
[2-(2,6-difluorophenyl)cyclopropyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539938
[(1R,2R)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124779684
[2-(2,3-difluorophenyl)cyclopropyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542477
1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124613081
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
[3-(methylaminomethyl)piperidin-1-yl]-(2-naphthalen-2-ylcyclopropyl)methanone
CID 119397312

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 124779499) is [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is CNC[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is SSIBFSDACHPAHF-TUKIKUTGSA-N. The full InChI is InChI=1S/C17H21F3N2O/c1-21-9-11-6-7-22(10-11)16(23)15-8-14(15)12-2-4-13(5-3-12)17(18,19)20/h2-5,11,14-15,21H,6-10H2,1H3/t11-,14-,15+/m0/s1.
What are the key properties of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 326.36 g/mol, XLogP of 2.88, 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]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 124779499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).