(2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

C21H30F3N3O — CID 142706603

IUPAC(2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN[C@H](Cc2cccc(C(F)(F)F)c2)CN1CCCN1CCCCC1
InChIInChI=1S/C21H30F3N3O/c22-21(23,24)18-7-4-6-17(14-18)15-19-16-27(20(28)8-9-25-19)13-5-12-26-10-2-1-3-11-26/h4,6-7,14,19,25H,1-3,5,8-13,15-16H2/t19-/m1/s1
InChIKeyZTWFLNXLXPBSHX-LJQANCHMSA-N
MW397.49 g/mol
LogP3.31
Rot. Bonds6

About (2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

(2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 142706603) has the molecular formula C21H30F3N3O and a molecular weight of 397.49 g/mol. Its IUPAC name is (2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID142706603
Molecular FormulaC21H30F3N3O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC Name(2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN[C@H](Cc2cccc(C(F)(F)F)c2)CN1CCCN1CCCCC1
InChIInChI=1S/C21H30F3N3O/c22-21(23,24)18-7-4-6-17(14-18)15-19-16-27(20(28)8-9-25-19)13-5-12-26-10-2-1-3-11-26/h4,6-7,14,19,25H,1-3,5,8-13,15-16H2/t19-/m1/s1
InChIKeyZTWFLNXLXPBSHX-LJQANCHMSA-N
XLogP3.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-phenyl-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one
CID 142706599
1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one
CID 102246471
(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 42593464
N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 54807271
(5R)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 26358563
1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 45247590
(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 94373729
(2S)-6-amino-2-[[3-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]amino]hexanoic acid
CID 151434816
3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
CID 115519152
N-(2-piperidin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]acetamide
CID 42852643
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 65362122
N-cyclohexyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24791142

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of (2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (CID 142706603) is (2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for (2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is O=C1CCN[C@H](Cc2cccc(C(F)(F)F)c2)CN1CCCN1CCCCC1.
What is the InChIKey of (2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is ZTWFLNXLXPBSHX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H30F3N3O/c22-21(23,24)18-7-4-6-17(14-18)15-19-16-27(20(28)8-9-25-19)13-5-12-26-10-2-1-3-11-26/h4,6-7,14,19,25H,1-3,5,8-13,15-16H2/t19-/m1/s1.
What are the key properties of (2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
(2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 397.49 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-piperidin-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 142706603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).