1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

C15H18F4N2O2 — CID 97114705

IUPAC1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(F)c(C(F)(F)F)c2)C[C@@H](O)C1
InChIInChI=1S/C15H18F4N2O2/c1-10(22)21-5-4-20(8-12(23)9-21)7-11-2-3-14(16)13(6-11)15(17,18)19/h2-3,6,12,23H,4-5,7-9H2,1H3/t12-/m1/s1
InChIKeyQTSGNWICVGGQEV-GFCCVEGCSA-N
MW334.31 g/mol
LogP1.87
Rot. Bonds2

About 1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (PubChem CID 97114705) has the molecular formula C15H18F4N2O2 and a molecular weight of 334.31 g/mol. Its IUPAC name is 1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
PubChem CID97114705
Molecular FormulaC15H18F4N2O2
Molecular Weight334.31 g/mol
Exact Mass334.13
IUPAC Name1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(F)c(C(F)(F)F)c2)C[C@@H](O)C1
InChIInChI=1S/C15H18F4N2O2/c1-10(22)21-5-4-20(8-12(23)9-21)7-11-2-3-14(16)13(6-11)15(17,18)19/h2-3,6,12,23H,4-5,7-9H2,1H3/t12-/m1/s1
InChIKeyQTSGNWICVGGQEV-GFCCVEGCSA-N
XLogP1.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[(4aR,8aR)-7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72864299
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67359778
1-[(4aR,8aR)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72940740
1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
CID 97128212
2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 131942096
1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine
CID 80505562
1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97118625
1-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 103975652
1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 72922477
1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-propoxypiperidine
CID 134697243
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
(2S)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038870

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (CID 97114705) is 1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(F)c(C(F)(F)F)c2)C[C@@H](O)C1.
What is the InChIKey of 1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The InChIKey is QTSGNWICVGGQEV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18F4N2O2/c1-10(22)21-5-4-20(8-12(23)9-21)7-11-2-3-14(16)13(6-11)15(17,18)19/h2-3,6,12,23H,4-5,7-9H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone has a molecular weight of 334.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 97114705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).