[(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone

C23H27F3N2O2 — CID 100748118

IUPAC[(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone
SMILESCOC[C@H](c1cccc(C(F)(F)F)c1)N(C)C[C@@H]1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C23H27F3N2O2/c1-27(21(16-30-2)19-9-6-10-20(13-19)23(24,25)26)14-17-11-12-28(15-17)22(29)18-7-4-3-5-8-18/h3-10,13,17,21H,11-12,14-16H2,1-2H3/t17-,21+/m0/s1
InChIKeyIHRBAUWKEGMRHW-LAUBAEHRSA-N
MW420.48 g/mol
LogP4.49
Rot. Bonds7

About [(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone

[(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 100748118) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is [(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone
PubChem CID100748118
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name[(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone
SMILESCOC[C@H](c1cccc(C(F)(F)F)c1)N(C)C[C@@H]1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C23H27F3N2O2/c1-27(21(16-30-2)19-9-6-10-20(13-19)23(24,25)26)14-17-11-12-28(15-17)22(29)18-7-4-3-5-8-18/h3-10,13,17,21H,11-12,14-16H2,1-2H3/t17-,21+/m0/s1
InChIKeyIHRBAUWKEGMRHW-LAUBAEHRSA-N
XLogP4.49
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone (CID 100748118) is [(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone is COC[C@H](c1cccc(C(F)(F)F)c1)N(C)C[C@@H]1CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of [(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is IHRBAUWKEGMRHW-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-27(21(16-30-2)19-9-6-10-20(13-19)23(24,25)26)14-17-11-12-28(15-17)22(29)18-7-4-3-5-8-18/h3-10,13,17,21H,11-12,14-16H2,1-2H3/t17-,21+/m0/s1.
What are the key properties of [(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone?
[(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 420.48 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 100748118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).