1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

C14H24F3N3O — CID 71927787

IUPAC1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CN(CC(F)(F)F)CC2C)CC1
InChIInChI=1S/C14H24F3N3O/c1-11-8-18(10-14(15,16)17)9-13(11)20-5-3-4-19(6-7-20)12(2)21/h11,13H,3-10H2,1-2H3
InChIKeyKPFIYMRFFIJJQL-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.42
Rot. Bonds2

About 1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 71927787) has the molecular formula C14H24F3N3O and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID71927787
Molecular FormulaC14H24F3N3O
Molecular Weight307.36 g/mol
Exact Mass307.19
IUPAC Name1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CN(CC(F)(F)F)CC2C)CC1
InChIInChI=1S/C14H24F3N3O/c1-11-8-18(10-14(15,16)17)9-13(11)20-5-3-4-19(6-7-20)12(2)21/h11,13H,3-10H2,1-2H3
InChIKeyKPFIYMRFFIJJQL-UHFFFAOYSA-N
XLogP1.42
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide
CID 129490348
1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 129490319
1-[4-[1-(2-cyclopentylethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 71927805
1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 98775174
1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71871999
1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71927769
2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide
CID 96513126
1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71872002
1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71872003
1-[4-[(3S,4S)-4-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 100870928
ethane;1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 143483059
1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837891

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (CID 71927787) is 1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C2CN(CC(F)(F)F)CC2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is KPFIYMRFFIJJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O/c1-11-8-18(10-14(15,16)17)9-13(11)20-5-3-4-19(6-7-20)12(2)21/h11,13H,3-10H2,1-2H3.
What are the key properties of 1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 307.36 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 71927787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).