1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C19H25F3N2O2 — CID 99929489

IUPAC1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCCO[C@@H](CN2CCCC2)C1
InChIInChI=1S/C19H25F3N2O2/c20-19(21,22)16-6-3-5-15(11-16)12-18(25)24-9-4-10-26-17(14-24)13-23-7-1-2-8-23/h3,5-6,11,17H,1-2,4,7-10,12-14H2/t17-/m0/s1
InChIKeyIRXIFXRBEPQUCZ-KRWDZBQOSA-N
MW370.42 g/mol
LogP2.96
Rot. Bonds4

About 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 99929489) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID99929489
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCCO[C@@H](CN2CCCC2)C1
InChIInChI=1S/C19H25F3N2O2/c20-19(21,22)16-6-3-5-15(11-16)12-18(25)24-9-4-10-26-17(14-24)13-23-7-1-2-8-23/h3,5-6,11,17H,1-2,4,7-10,12-14H2/t17-/m0/s1
InChIKeyIRXIFXRBEPQUCZ-KRWDZBQOSA-N
XLogP2.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

1-(2-ethylmorpholin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 91790975
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 51968428
acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 154906782
[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 170896979
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119482994
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 124690087
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118786264
1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione
CID 90653809
[2-(aminomethyl)morpholin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 61338561

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 99929489) is 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(C(F)(F)F)c1)N1CCCO[C@@H](CN2CCCC2)C1.
What is the InChIKey of 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is IRXIFXRBEPQUCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c20-19(21,22)16-6-3-5-15(11-16)12-18(25)24-9-4-10-26-17(14-24)13-23-7-1-2-8-23/h3,5-6,11,17H,1-2,4,7-10,12-14H2/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 370.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 99929489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).