(1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone

C22H30F3N3O — CID 155199467

IUPAC(1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCN(C2CCCC2)C1)N1CCCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H30F3N3O/c23-22(24,25)18-6-8-20(9-7-18)26-11-3-12-27(15-14-26)21(29)17-10-13-28(16-17)19-4-1-2-5-19/h6-9,17,19H,1-5,10-16H2
InChIKeyVCPLVJSCHCMUIG-UHFFFAOYSA-N
MW409.50 g/mol
LogP4.01
Rot. Bonds3

About (1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone

(1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone (PubChem CID 155199467) has the molecular formula C22H30F3N3O and a molecular weight of 409.50 g/mol. Its IUPAC name is (1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone
PubChem CID155199467
Molecular FormulaC22H30F3N3O
Molecular Weight409.50 g/mol
Exact Mass409.23
IUPAC Name(1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCN(C2CCCC2)C1)N1CCCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H30F3N3O/c23-22(24,25)18-6-8-20(9-7-18)26-11-3-12-27(15-14-26)21(29)17-10-13-28(16-17)19-4-1-2-5-19/h6-9,17,19H,1-5,10-16H2
InChIKeyVCPLVJSCHCMUIG-UHFFFAOYSA-N
XLogP4.01
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-4-cyclobutylpiperazin-2-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 141317151
(4-cyclopentylpiperazin-1-yl)-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55584059
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 46688999
1-[2-[1-(1-cyclopentylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 155199171
cyclopentyl-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110797847
cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016
2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 91745165
(4-pyrrolidin-1-ylpiperidin-1-yl)-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 56550837
4-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]benzamide
CID 68550560
[(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 96571910
cyclopropyl-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 42516872
(4-cycloheptylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 113074934

Frequently Asked Questions

What is the IUPAC name of (1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone (CID 155199467) is (1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone is O=C(C1CCN(C2CCCC2)C1)N1CCCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is VCPLVJSCHCMUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O/c23-22(24,25)18-6-8-20(9-7-18)26-11-3-12-27(15-14-26)21(29)17-10-13-28(16-17)19-4-1-2-5-19/h6-9,17,19H,1-5,10-16H2.
What are the key properties of (1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone?
(1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 409.50 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 155199467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).