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

C14H17F3N2O2 — CID 124592579

IUPAC[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C14H17F3N2O2/c1-18-8-10-6-7-19(9-10)13(20)11-2-4-12(5-3-11)21-14(15,16)17/h2-5,10,18H,6-9H2,1H3/t10-/m0/s1
InChIKeyNDIIWQNRYVUNRC-JTQLQIEISA-N
MW302.30 g/mol
LogP2.27
Rot. Bonds4

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

[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 124592579) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID124592579
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C14H17F3N2O2/c1-18-8-10-6-7-19(9-10)13(20)11-2-4-12(5-3-11)21-14(15,16)17/h2-5,10,18H,6-9H2,1H3/t10-/m0/s1
InChIKeyNDIIWQNRYVUNRC-JTQLQIEISA-N
XLogP2.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556
(4-ethoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168284
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
[3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone
CID 119539267
(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168665
[3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone
CID 119540673
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
[(3R)-3-(methylamino)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124575485
(4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205449
(3-aminopiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119380259
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 63263866
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 124592579) is [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is CNC[C@@H]1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is NDIIWQNRYVUNRC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-18-8-10-6-7-19(9-10)13(20)11-2-4-12(5-3-11)21-14(15,16)17/h2-5,10,18H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 302.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 124592579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).