N-[[5-chloro-6-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-inden-4-yloxy)benzamide

C48H53Cl2FN4O6S — CID 161244167

About N-[[5-chloro-6-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-inden-4-yloxy)benzamide

N-[[5-chloro-6-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-inden-4-yloxy)benzamide (PubChem CID 161244167) has the molecular formula C48H53Cl2FN4O6S and a molecular weight of 903.94 g/mol. Its IUPAC name is N-[[5-chloro-6-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-inden-4-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[5-chloro-6-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-inden-4-yloxy)benzamide
• PubChem CID: 161244167
• Molecular Formula: C48H53Cl2FN4O6S
• Molecular Weight: 903.94 g/mol
• Exact Mass: 902.30
• IUPAC Name: N-[[5-chloro-6-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-inden-4-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5(F)CCC(C)(O)CC5)c(Cl)c4)c(Oc4cccc5c4C=CC5)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C48H53Cl2FN4O6S/c1-46(2)17-16-34(40(28-46)33-10-12-35(49)13-11-33)30-54-22-24-55(25-23-54)36-14-15-39(43(26-36)61-42-9-5-7-32-6-4-8-38(32)42)44(56)53-62(58,59)37-27-41(50)45(52-29-37)60-31-48(51)20-18-47(3,57)19-21-48/h4-5,7-15,26-27,29,57H,6,16-25,28,30-31H2,1-3H3,(H,53,56)
• InChIKey: VAKDNYIZOGMMPL-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.94
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-6-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-inden-4-yloxy)benzamide?

The IUPAC name of N-[[5-chloro-6-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-inden-4-yloxy)benzamide (CID 161244167) is N-[[5-chloro-6-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-inden-4-yloxy)benzamide.

What is the SMILES notation for N-[[5-chloro-6-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-inden-4-yloxy)benzamide?

The canonical SMILES for N-[[5-chloro-6-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-inden-4-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5(F)CCC(C)(O)CC5)c(Cl)c4)c(Oc4cccc5c4C=CC5)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[[5-chloro-6-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-inden-4-yloxy)benzamide?

The InChIKey is VAKDNYIZOGMMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53Cl2FN4O6S/c1-46(2)17-16-34(40(28-46)33-10-12-35(49)13-11-33)30-54-22-24-55(25-23-54)36-14-15-39(43(26-36)61-42-9-5-7-32-6-4-8-38(32)42)44(56)53-62(58,59)37-27-41(50)45(52-29-37)60-31-48(51)20-18-47(3,57)19-21-48/h4-5,7-15,26-27,29,57H,6,16-25,28,30-31H2,1-3H3,(H,53,56).

What are the key properties of N-[[5-chloro-6-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-inden-4-yloxy)benzamide?

N-[[5-chloro-6-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-inden-4-yloxy)benzamide has a molecular weight of 903.94 g/mol, XLogP of 10.07, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-6-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-inden-4-yloxy)benzamide is sourced from PubChem (CID 161244167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).