[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone

C27H21F3N4O2S — CID 129042836

IUPAC[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccc(NSc3cccc4cccnc34)c(F)c2)CC1
InChIInChI=1S/C27H21F3N4O2S/c28-20-8-6-18(15-21(20)29)26(35)33-11-13-34(14-12-33)27(36)19-7-9-23(22(30)16-19)32-37-24-5-1-3-17-4-2-10-31-25(17)24/h1-10,15-16,32H,11-14H2
InChIKeyAGITYJMKKUECQZ-UHFFFAOYSA-N
MW522.55 g/mol
LogP5.37
Rot. Bonds5

About [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone

[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone (PubChem CID 129042836) has the molecular formula C27H21F3N4O2S and a molecular weight of 522.55 g/mol. Its IUPAC name is [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
PubChem CID129042836
Molecular FormulaC27H21F3N4O2S
Molecular Weight522.55 g/mol
Exact Mass522.13
IUPAC Name[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccc(NSc3cccc4cccnc34)c(F)c2)CC1
InChIInChI=1S/C27H21F3N4O2S/c28-20-8-6-18(15-21(20)29)26(35)33-11-13-34(14-12-33)27(36)19-7-9-23(22(30)16-19)32-37-24-5-1-3-17-4-2-10-31-25(17)24/h1-10,15-16,32H,11-14H2
InChIKeyAGITYJMKKUECQZ-UHFFFAOYSA-N
XLogP5.37
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone with MolForge

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Related Compounds

[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290739
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290744
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545364
(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone
CID 129042741
[3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 129042634
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate
CID 166664307
piperazin-1-yl-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042953
[3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 123263850
1-[4-[2-(quinolin-8-ylamino)pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169103
[4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545315
[4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 55853223

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The IUPAC name of [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone (CID 129042836) is [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone.
What is the SMILES notation for [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The canonical SMILES for [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone is O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccc(NSc3cccc4cccnc34)c(F)c2)CC1.
What is the InChIKey of [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The InChIKey is AGITYJMKKUECQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O2S/c28-20-8-6-18(15-21(20)29)26(35)33-11-13-34(14-12-33)27(36)19-7-9-23(22(30)16-19)32-37-24-5-1-3-17-4-2-10-31-25(17)24/h1-10,15-16,32H,11-14H2.
What are the key properties of [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone has a molecular weight of 522.55 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 129042836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).