cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone

C18H21F3N2O2 — CID 110797846

IUPACcyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C18H21F3N2O2/c19-14-7-6-13(15(20)16(14)21)18(25)23-9-3-8-22(10-11-23)17(24)12-4-1-2-5-12/h6-7,12H,1-5,8-11H2
InChIKeyCLHKPFAJLOHSSX-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.97
Rot. Bonds2

About cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone

cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110797846) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID110797846
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Namecyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C18H21F3N2O2/c19-14-7-6-13(15(20)16(14)21)18(25)23-9-3-8-22(10-11-23)17(24)12-4-1-2-5-12/h6-7,12H,1-5,8-11H2
InChIKeyCLHKPFAJLOHSSX-UHFFFAOYSA-N
XLogP2.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
cyclopentyl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 110801627
cyclopropyl-[4-(2,3-difluorobenzoyl)piperazin-1-yl]methanone
CID 62648905
[4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110667097
1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide
CID 79749646
1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110808668
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 110797839
(2-ethylpiperidin-1-yl)-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methanone
CID 113005782
N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811670
(4-aminopiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119374876
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78803342
N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide
CID 79754702

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone (CID 110797846) is cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(F)c(F)c1F)N1CCCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is CLHKPFAJLOHSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c19-14-7-6-13(15(20)16(14)21)18(25)23-9-3-8-22(10-11-23)17(24)12-4-1-2-5-12/h6-7,12H,1-5,8-11H2.
What are the key properties of cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone?
cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 354.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110797846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).