1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one

C16H21F3N2O2 — CID 124613138

IUPAC1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
SMILESCNC[C@@H]1CCN(C(=O)CCc2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C16H21F3N2O2/c1-20-10-12-8-9-21(11-12)15(22)7-6-13-4-2-3-5-14(13)23-16(17,18)19/h2-5,12,20H,6-11H2,1H3/t12-/m0/s1
InChIKeyAAESDPANKYZJKT-LBPRGKRZSA-N
MW330.35 g/mol
LogP2.59
Rot. Bonds6

About 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one

1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 124613138) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID124613138
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
SMILESCNC[C@@H]1CCN(C(=O)CCc2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C16H21F3N2O2/c1-20-10-12-8-9-21(11-12)15(22)7-6-13-4-2-3-5-14(13)23-16(17,18)19/h2-5,12,20H,6-11H2,1H3/t12-/m0/s1
InChIKeyAAESDPANKYZJKT-LBPRGKRZSA-N
XLogP2.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119545847
1-[4-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 119562922
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 124612859
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 119542324
3-(2-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539606
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
2-(2,6-dimethoxyphenyl)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124613050
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119663869
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124592579
3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119540605
3-(2,3-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613323

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one (CID 124613138) is 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one is CNC[C@@H]1CCN(C(=O)CCc2ccccc2OC(F)(F)F)C1.
What is the InChIKey of 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is AAESDPANKYZJKT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-20-10-12-8-9-21(11-12)15(22)7-6-13-4-2-3-5-14(13)23-16(17,18)19/h2-5,12,20H,6-11H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one?
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 330.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 124613138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).