[4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

C19H19F3N2OS — CID 87030110

IUPAC[4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(SC(F)F)cc1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19F3N2OS/c20-15-4-6-16(7-5-15)23-10-1-11-24(13-12-23)18(25)14-2-8-17(9-3-14)26-19(21)22/h2-9,19H,1,10-13H2
InChIKeyLUHQLGHYVGNRTA-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.49
Rot. Bonds4

About [4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

[4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 87030110) has the molecular formula C19H19F3N2OS and a molecular weight of 380.44 g/mol. Its IUPAC name is [4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
PubChem CID87030110
Molecular FormulaC19H19F3N2OS
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name[4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(SC(F)F)cc1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19F3N2OS/c20-15-4-6-16(7-5-15)23-10-1-11-24(13-12-23)18(25)14-2-8-17(9-3-14)26-19(21)22/h2-9,19H,1,10-13H2
InChIKeyLUHQLGHYVGNRTA-UHFFFAOYSA-N
XLogP4.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87029924
(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86801395
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
[4-(4-aminophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 9161600
[4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030060
[3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 70707236
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
[4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32772704
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
CID 55685327
N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 87030237

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (CID 87030110) is [4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(SC(F)F)cc1)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is LUHQLGHYVGNRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2OS/c20-15-4-6-16(7-5-15)23-10-1-11-24(13-12-23)18(25)14-2-8-17(9-3-14)26-19(21)22/h2-9,19H,1,10-13H2.
What are the key properties of [4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
[4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 380.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 87030110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).