[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C19H16ClF4N3O3 — CID 46479086

IUPAC[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCN(C(=O)c2cccnc2OCC(F)(F)F)CC1
InChIInChI=1S/C19H16ClF4N3O3/c20-12-3-4-15(21)14(10-12)18(29)27-8-6-26(7-9-27)17(28)13-2-1-5-25-16(13)30-11-19(22,23)24/h1-5,10H,6-9,11H2
InChIKeyYZCNDKAZSXFGKV-UHFFFAOYSA-N
MW445.80 g/mol
LogP3.41
Rot. Bonds4

About [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 46479086) has the molecular formula C19H16ClF4N3O3 and a molecular weight of 445.80 g/mol. Its IUPAC name is [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
PubChem CID46479086
Molecular FormulaC19H16ClF4N3O3
Molecular Weight445.80 g/mol
Exact Mass445.08
IUPAC Name[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCN(C(=O)c2cccnc2OCC(F)(F)F)CC1
InChIInChI=1S/C19H16ClF4N3O3/c20-12-3-4-15(21)14(10-12)18(29)27-8-6-26(7-9-27)17(28)13-2-1-5-25-16(13)30-11-19(22,23)24/h1-5,10H,6-9,11H2
InChIKeyYZCNDKAZSXFGKV-UHFFFAOYSA-N
XLogP3.41
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.80
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone with MolForge

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Related Compounds

[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-quinolin-5-ylmethanone
CID 55724132
[4-(cyclopropylmethylamino)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone;dihydrochloride
CID 119625204
[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 46478683
[3-(methylamino)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone;dihydrochloride
CID 119493478
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 55716725
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615888
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
2-amino-6-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 99636279
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 95789013

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The IUPAC name of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 46479086) is [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is O=C(c1cc(Cl)ccc1F)N1CCN(C(=O)c2cccnc2OCC(F)(F)F)CC1.
What is the InChIKey of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The InChIKey is YZCNDKAZSXFGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N3O3/c20-12-3-4-15(21)14(10-12)18(29)27-8-6-26(7-9-27)17(28)13-2-1-5-25-16(13)30-11-19(22,23)24/h1-5,10H,6-9,11H2.
What are the key properties of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 445.80 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 46479086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).