1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

C20H22F3N3O2S — CID 55917636

IUPAC1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESCOc1ccc(N2CCCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C20H22F3N3O2S/c1-28-17-6-4-16(5-7-17)25-9-2-10-26(12-11-25)19(27)14-29-18-8-3-15(13-24-18)20(21,22)23/h3-8,13H,2,9-12,14H2,1H3
InChIKeyWBHOLAFYNITLGQ-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.94
Rot. Bonds5

About 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 55917636) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID55917636
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESCOc1ccc(N2CCCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C20H22F3N3O2S/c1-28-17-6-4-16(5-7-17)25-9-2-10-26(12-11-25)19(27)14-29-18-8-3-15(13-24-18)20(21,22)23/h3-8,13H,2,9-12,14H2,1H3
InChIKeyWBHOLAFYNITLGQ-UHFFFAOYSA-N
XLogP3.94
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55574752
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7274685
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone
CID 25491118
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51183110
N-(4-fluorophenyl)-2-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetamide
CID 55956049
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55364600
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 4856461
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 134029085
2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 78775432
1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 134028786

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 55917636) is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is COc1ccc(N2CCCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is WBHOLAFYNITLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-28-17-6-4-16(5-7-17)25-9-2-10-26(12-11-25)19(27)14-29-18-8-3-15(13-24-18)20(21,22)23/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 425.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 55917636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).