[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

C29H27F2N3O4S — CID 59635069

IUPAC[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C29H27F2N3O4S/c1-38-26-16-20(19-39(36,37)27-6-2-4-22-5-3-9-32-28(22)27)7-8-25(26)29(35)34-12-10-33(11-13-34)18-21-14-23(30)17-24(31)15-21/h2-9,14-17H,10-13,18-19H2,1H3
InChIKeyDMIALJLBZTYZKJ-UHFFFAOYSA-N
MW551.62 g/mol
LogP4.45
Rot. Bonds7

About [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 59635069) has the molecular formula C29H27F2N3O4S and a molecular weight of 551.62 g/mol. Its IUPAC name is [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID59635069
Molecular FormulaC29H27F2N3O4S
Molecular Weight551.62 g/mol
Exact Mass551.17
IUPAC Name[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C29H27F2N3O4S/c1-38-26-16-20(19-39(36,37)27-6-2-4-22-5-3-9-32-28(22)27)7-8-25(26)29(35)34-12-10-33(11-13-34)18-21-14-23(30)17-24(31)15-21/h2-9,14-17H,10-13,18-19H2,1H3
InChIKeyDMIALJLBZTYZKJ-UHFFFAOYSA-N
XLogP4.45
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 59635069) is [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2cc(F)cc(F)c2)CC1.
What is the InChIKey of [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is DMIALJLBZTYZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O4S/c1-38-26-16-20(19-39(36,37)27-6-2-4-22-5-3-9-32-28(22)27)7-8-25(26)29(35)34-12-10-33(11-13-34)18-21-14-23(30)17-24(31)15-21/h2-9,14-17H,10-13,18-19H2,1H3.
What are the key properties of [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 551.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 59635069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).