[4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride

C18H20ClF2N3O3S — CID 120729050

IUPAC[4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(CS(=O)(=O)C(F)F)cc1)N1CCNCC1c1cccnc1
InChIInChI=1S/C18H19F2N3O3S.ClH/c19-18(20)27(25,26)12-13-3-5-14(6-4-13)17(24)23-9-8-22-11-16(23)15-2-1-7-21-10-15;/h1-7,10,16,18,22H,8-9,11-12H2;1H
InChIKeyXNZSBFZLRBWUIQ-UHFFFAOYSA-N
MW431.89 g/mol
LogP2.43
Rot. Bonds5

About [4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride

[4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 120729050) has the molecular formula C18H20ClF2N3O3S and a molecular weight of 431.89 g/mol. Its IUPAC name is [4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
PubChem CID120729050
Molecular FormulaC18H20ClF2N3O3S
Molecular Weight431.89 g/mol
Exact Mass431.09
IUPAC Name[4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(CS(=O)(=O)C(F)F)cc1)N1CCNCC1c1cccnc1
InChIInChI=1S/C18H19F2N3O3S.ClH/c19-18(20)27(25,26)12-13-3-5-14(6-4-13)17(24)23-9-8-22-11-16(23)15-2-1-7-21-10-15;/h1-7,10,16,18,22H,8-9,11-12H2;1H
InChIKeyXNZSBFZLRBWUIQ-UHFFFAOYSA-N
XLogP2.43
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-propylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729165
N-[[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methyl]acetamide
CID 120731142
[4-(imidazol-1-ylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120730841
2-[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]sulfonylacetamide;hydrochloride
CID 120731351
[3-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 120729515
(2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 120731821
2,2-dimethyl-N-[[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 120729451
N-ethyl-4-(2-pyridin-3-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 120732145
(3-fluoro-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731159
(4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120732014
(4-prop-2-enoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729058
(2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride
CID 120731783

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride (CID 120729050) is [4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride is Cl.O=C(c1ccc(CS(=O)(=O)C(F)F)cc1)N1CCNCC1c1cccnc1.
What is the InChIKey of [4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is XNZSBFZLRBWUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S.ClH/c19-18(20)27(25,26)12-13-3-5-14(6-4-13)17(24)23-9-8-22-11-16(23)15-2-1-7-21-10-15;/h1-7,10,16,18,22H,8-9,11-12H2;1H.
What are the key properties of [4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
[4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 431.89 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120729050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).