1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C25H25F3N2O — CID 68512754

IUPAC1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCCN(c1cccc2ccccc12)[C@H]1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H25F3N2O/c1-2-30(23-12-6-9-19-8-3-4-11-22(19)23)21-13-14-29(17-21)24(31)16-18-7-5-10-20(15-18)25(26,27)28/h3-12,15,21H,2,13-14,16-17H2,1H3/t21-/m0/s1
InChIKeyYPFMLDYQMDNOOH-NRFANRHFSA-N
MW426.48 g/mol
LogP5.53
Rot. Bonds5

About 1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 68512754) has the molecular formula C25H25F3N2O and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID68512754
Molecular FormulaC25H25F3N2O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCCN(c1cccc2ccccc12)[C@H]1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H25F3N2O/c1-2-30(23-12-6-9-19-8-3-4-11-22(19)23)21-13-14-29(17-21)24(31)16-18-7-5-10-20(15-18)25(26,27)28/h3-12,15,21H,2,13-14,16-17H2,1H3/t21-/m0/s1
InChIKeyYPFMLDYQMDNOOH-NRFANRHFSA-N
XLogP5.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 68512754) is 1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is CCN(c1cccc2ccccc12)[C@H]1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is YPFMLDYQMDNOOH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25F3N2O/c1-2-30(23-12-6-9-19-8-3-4-11-22(19)23)21-13-14-29(17-21)24(31)16-18-7-5-10-20(15-18)25(26,27)28/h3-12,15,21H,2,13-14,16-17H2,1H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 426.48 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 68512754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).