[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride

C49H49ClF2N6O6 — CID 159790861

IUPAC[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
SMILESC=Cc1cc(C(=O)N2CCN(C)CC2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)c1.Cl.O=C(c1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)N1CCNCC1
InChIInChI=1S/C25H24FN3O2.C24H24FN3O4.ClH/c1-3-18-16-23(27-24(17-18)25(30)29-14-12-28(2)13-15-29)19-4-8-21(9-5-19)31-22-10-6-20(26)7-11-22;25-18-3-7-20(8-4-18)32-19-5-1-16(2-6-19)21-13-17(23(30)15-29)14-22(27-21)24(31)28-11-9-26-10-12-28;/h3-11,16-17H,1,12-15H2,2H3;1-8,13-14,23,26,29-30H,9-12,15H2;1H/t;23-;/m.1./s1
InChIKeyCWQTXBBGHKKFNZ-JCBDGKQDSA-N
MW891.42 g/mol
LogP7.88
Rot. Bonds11

About [4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride

[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 159790861) has the molecular formula C49H49ClF2N6O6 and a molecular weight of 891.42 g/mol. Its IUPAC name is [4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID159790861
Molecular FormulaC49H49ClF2N6O6
Molecular Weight891.42 g/mol
Exact Mass890.34
IUPAC Name[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
SMILESC=Cc1cc(C(=O)N2CCN(C)CC2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)c1.Cl.O=C(c1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)N1CCNCC1
InChIInChI=1S/C25H24FN3O2.C24H24FN3O4.ClH/c1-3-18-16-23(27-24(17-18)25(30)29-14-12-28(2)13-15-29)19-4-8-21(9-5-19)31-22-10-6-20(26)7-11-22;25-18-3-7-20(8-4-18)32-19-5-1-16(2-6-19)21-13-17(23(30)15-29)14-22(27-21)24(31)28-11-9-26-10-12-28;/h3-11,16-17H,1,12-15H2,2H3;1-8,13-14,23,26,29-30H,9-12,15H2;1H/t;23-;/m.1./s1
InChIKeyCWQTXBBGHKKFNZ-JCBDGKQDSA-N
XLogP7.88
TPSA140.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.42
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride with MolForge

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Related Compounds

[6-[4-(4-fluorophenoxy)phenyl]-4-(2-hydroxy-1-methoxyethyl)-2-pyridinyl]-piperazin-1-ylmethanone
CID 123486330
4-[(1R)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid
CID 66668235
4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid
CID 66668236
3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 66668737
[6-[4-(4-fluorophenoxy)phenyl]-4-piperidin-1-yl-2-pyridinyl]-piperazin-1-ylmethanone
CID 147614300
(1R)-1-[2-ethyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]ethane-1,2-diol
CID 141325303
(1R)-1-[2-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]ethane-1,2-diol
CID 66801770
(1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol
CID 56943334
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 56644318
1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol
CID 139382231
4-(4-methoxyphenyl)-6-(4-methylpiperazine-1-carbonyl)-1H-pyrimidin-2-one
CID 110295361
4-[(2R)-2,3-dihydroxypropyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66799547

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride (CID 159790861) is [4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride is C=Cc1cc(C(=O)N2CCN(C)CC2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)c1.Cl.O=C(c1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)N1CCNCC1.
What is the InChIKey of [4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is CWQTXBBGHKKFNZ-JCBDGKQDSA-N. The full InChI is InChI=1S/C25H24FN3O2.C24H24FN3O4.ClH/c1-3-18-16-23(27-24(17-18)25(30)29-14-12-28(2)13-15-29)19-4-8-21(9-5-19)31-22-10-6-20(26)7-11-22;25-18-3-7-20(8-4-18)32-19-5-1-16(2-6-19)21-13-17(23(30)15-29)14-22(27-21)24(31)28-11-9-26-10-12-28;/h3-11,16-17H,1,12-15H2,2H3;1-8,13-14,23,26,29-30H,9-12,15H2;1H/t;23-;/m.1./s1.
What are the key properties of [4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?
[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 891.42 g/mol, XLogP of 7.88, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-piperazin-1-ylmethanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 159790861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).