[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone

C24H21F2N3O3S — CID 55546321

IUPAC[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCN(C(=O)c2cccnc2Sc2ccccc2)CC1
InChIInChI=1S/C24H21F2N3O3S/c25-24(26)32-20-11-5-4-9-18(20)22(30)28-13-15-29(16-14-28)23(31)19-10-6-12-27-21(19)33-17-7-2-1-3-8-17/h1-12,24H,13-16H2
InChIKeyKTUURUCOIOEARM-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.43
Rot. Bonds6

About [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone

[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone (PubChem CID 55546321) has the molecular formula C24H21F2N3O3S and a molecular weight of 469.51 g/mol. Its IUPAC name is [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
PubChem CID55546321
Molecular FormulaC24H21F2N3O3S
Molecular Weight469.51 g/mol
Exact Mass469.13
IUPAC Name[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCN(C(=O)c2cccnc2Sc2ccccc2)CC1
InChIInChI=1S/C24H21F2N3O3S/c25-24(26)32-20-11-5-4-9-18(20)22(30)28-13-15-29(16-14-28)23(31)19-10-6-12-27-21(19)33-17-7-2-1-3-8-17/h1-12,24H,13-16H2
InChIKeyKTUURUCOIOEARM-UHFFFAOYSA-N
XLogP4.43
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 78774467
(2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55850271
[2-(difluoromethoxy)phenyl]-[4-(2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 55706631
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
CID 56533625
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55470739
(4-aminophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119703716
[2-(difluoromethoxy)phenyl]-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
CID 133371027
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 55548613
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 46434761
[2-(difluoromethoxy)phenyl]-[4-(5-pyridin-4-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 112845110
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 34343631

Frequently Asked Questions

What is the IUPAC name of [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone (CID 55546321) is [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone is O=C(c1ccccc1OC(F)F)N1CCN(C(=O)c2cccnc2Sc2ccccc2)CC1.
What is the InChIKey of [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone?
The InChIKey is KTUURUCOIOEARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3S/c25-24(26)32-20-11-5-4-9-18(20)22(30)28-13-15-29(16-14-28)23(31)19-10-6-12-27-21(19)33-17-7-2-1-3-8-17/h1-12,24H,13-16H2.
What are the key properties of [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone?
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone has a molecular weight of 469.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 55546321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).