[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone

C20H20F4N2OS — CID 55634871

IUPAC[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SC(F)(F)F)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H20F4N2OS/c21-16-8-6-15(7-9-16)14-25-10-3-11-26(13-12-25)19(27)17-4-1-2-5-18(17)28-20(22,23)24/h1-2,4-9H,3,10-14H2
InChIKeyKUQIDHGTDJAZME-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.79
Rot. Bonds4

About [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone (PubChem CID 55634871) has the molecular formula C20H20F4N2OS and a molecular weight of 412.45 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
PubChem CID55634871
Molecular FormulaC20H20F4N2OS
Molecular Weight412.45 g/mol
Exact Mass412.12
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SC(F)(F)F)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H20F4N2OS/c21-16-8-6-15(7-9-16)14-25-10-3-11-26(13-12-25)19(27)17-4-1-2-5-18(17)28-20(22,23)24/h1-2,4-9H,3,10-14H2
InChIKeyKUQIDHGTDJAZME-UHFFFAOYSA-N
XLogP4.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 38045305
2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile
CID 38045798
[2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78840337
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-1H-quinolin-2-one
CID 36856446
(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 37015958
N-cyclopropyl-2-[4-[2-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]acetamide
CID 39465986
(2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 154914602
[4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone
CID 45269377
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 32540990
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone
CID 51361166
(4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone
CID 9173471

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone (CID 55634871) is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone is O=C(c1ccccc1SC(F)(F)F)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The InChIKey is KUQIDHGTDJAZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2OS/c21-16-8-6-15(7-9-16)14-25-10-3-11-26(13-12-25)19(27)17-4-1-2-5-18(17)28-20(22,23)24/h1-2,4-9H,3,10-14H2.
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone has a molecular weight of 412.45 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 55634871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).