bis[4-fluoro-1-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]cyclohexa-2,4-dien-1-yl]methanone

C43H48F4N2OS2 — CID 67947957

About bis[4-fluoro-1-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]cyclohexa-2,4-dien-1-yl]methanone

bis[4-fluoro-1-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]cyclohexa-2,4-dien-1-yl]methanone (PubChem CID 67947957) has the molecular formula C43H48F4N2OS2 and a molecular weight of 749.00 g/mol. Its IUPAC name is bis[4-fluoro-1-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]cyclohexa-2,4-dien-1-yl]methanone.

Molecular Properties

• Compound Name: bis[4-fluoro-1-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]cyclohexa-2,4-dien-1-yl]methanone
• PubChem CID: 67947957
• Molecular Formula: C43H48F4N2OS2
• Molecular Weight: 749.00 g/mol
• Exact Mass: 748.31
• IUPAC Name: bis[4-fluoro-1-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]cyclohexa-2,4-dien-1-yl]methanone
• SMILES: O=C(C1(C2CCN(CC3CSc4ccc(F)cc4C3)CC2)C=CC(F)=CC1)C1(C2CCN(CC3CSc4ccc(F)cc4C3)CC2)C=CC(F)=CC1
• InChI: InChI=1S/C43H48F4N2OS2/c44-35-5-13-42(14-6-35,33-9-17-48(18-10-33)25-29-21-31-23-37(46)1-3-39(31)51-27-29)41(50)43(15-7-36(45)8-16-43)34-11-19-49(20-12-34)26-30-22-32-24-38(47)2-4-40(32)52-28-30/h1-8,13,15,23-24,29-30,33-34H,9-12,14,16-22,25-28H2
• InChIKey: WNKJNFALMDWZSM-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 23.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.00
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of bis[4-fluoro-1-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]cyclohexa-2,4-dien-1-yl]methanone?

The IUPAC name of bis[4-fluoro-1-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]cyclohexa-2,4-dien-1-yl]methanone (CID 67947957) is bis[4-fluoro-1-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]cyclohexa-2,4-dien-1-yl]methanone.

What is the SMILES notation for bis[4-fluoro-1-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]cyclohexa-2,4-dien-1-yl]methanone?

The canonical SMILES for bis[4-fluoro-1-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]cyclohexa-2,4-dien-1-yl]methanone is O=C(C1(C2CCN(CC3CSc4ccc(F)cc4C3)CC2)C=CC(F)=CC1)C1(C2CCN(CC3CSc4ccc(F)cc4C3)CC2)C=CC(F)=CC1.

What is the InChIKey of bis[4-fluoro-1-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]cyclohexa-2,4-dien-1-yl]methanone?

The InChIKey is WNKJNFALMDWZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F4N2OS2/c44-35-5-13-42(14-6-35,33-9-17-48(18-10-33)25-29-21-31-23-37(46)1-3-39(31)51-27-29)41(50)43(15-7-36(45)8-16-43)34-11-19-49(20-12-34)26-30-22-32-24-38(47)2-4-40(32)52-28-30/h1-8,13,15,23-24,29-30,33-34H,9-12,14,16-22,25-28H2.

What are the key properties of bis[4-fluoro-1-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]cyclohexa-2,4-dien-1-yl]methanone?

bis[4-fluoro-1-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]cyclohexa-2,4-dien-1-yl]methanone has a molecular weight of 749.00 g/mol, XLogP of 9.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-fluoro-1-[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]cyclohexa-2,4-dien-1-yl]methanone is sourced from PubChem (CID 67947957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).