[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone

C22H22ClFN2O2 — CID 55716697

IUPAC[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESO=C(c1ccc2c(c1)CCCC2)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C22H22ClFN2O2/c23-18-7-8-20(24)19(14-18)22(28)26-11-9-25(10-12-26)21(27)17-6-5-15-3-1-2-4-16(15)13-17/h5-8,13-14H,1-4,9-12H2
InChIKeyBAYKTQPMIHPZHW-UHFFFAOYSA-N
MW400.88 g/mol
LogP3.96
Rot. Bonds2

About [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone

[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone (PubChem CID 55716697) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
PubChem CID55716697
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC Name[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESO=C(c1ccc2c(c1)CCCC2)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C22H22ClFN2O2/c23-18-7-8-20(24)19(14-18)22(28)26-11-9-25(10-12-26)21(27)17-6-5-15-3-1-2-4-16(15)13-17/h5-8,13-14H,1-4,9-12H2
InChIKeyBAYKTQPMIHPZHW-UHFFFAOYSA-N
XLogP3.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615888
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9368898
phenyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 84543270
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone
CID 55849147
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 55551472
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9326993
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 46478996
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 55716725
N,N-dimethyl-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazine-1-carboxamide
CID 38724077
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 9440777

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The IUPAC name of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone (CID 55716697) is [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone.
What is the SMILES notation for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The canonical SMILES for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone is O=C(c1ccc2c(c1)CCCC2)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The InChIKey is BAYKTQPMIHPZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c23-18-7-8-20(24)19(14-18)22(28)26-11-9-25(10-12-26)21(27)17-6-5-15-3-1-2-4-16(15)13-17/h5-8,13-14H,1-4,9-12H2.
What are the key properties of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone has a molecular weight of 400.88 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone is sourced from PubChem (CID 55716697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).