4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C47H60F5N5O7S3 — CID 167170049

About 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 167170049) has the molecular formula C47H60F5N5O7S3 and a molecular weight of 998.22 g/mol. Its IUPAC name is 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 167170049
• Molecular Formula: C47H60F5N5O7S3
• Molecular Weight: 998.22 g/mol
• Exact Mass: 997.36
• IUPAC Name: 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: C=C(CCC(F)F)C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCO[C@H](CO)C5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)CCC(C)(C)C1
• InChI: InChI=1S/C47H60F5N5O7S3/c1-33(9-16-44(48)49)41-28-46(2,3)19-17-35(41)29-56-21-23-57(24-22-56)37-12-10-34(11-13-37)45(59)54-67(62,63)40-14-15-42(43(27-40)66(60,61)47(50,51)52)53-36(32-65-39-7-5-4-6-8-39)18-20-55-25-26-64-38(30-55)31-58/h4-8,10-15,27,36,38,44,53,58H,1,9,16-26,28-32H2,2-3H3,(H,54,59)/t36-,38+/m1/s1
• InChIKey: PYTPJJCCSYRYGK-ZUBDYPCQSA-N
• XLogP: 7.99
• TPSA: 148.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.22
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 167170049) is 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is C=C(CCC(F)F)C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCO[C@H](CO)C5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)CCC(C)(C)C1.

What is the InChIKey of 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is PYTPJJCCSYRYGK-ZUBDYPCQSA-N. The full InChI is InChI=1S/C47H60F5N5O7S3/c1-33(9-16-44(48)49)41-28-46(2,3)19-17-35(41)29-56-21-23-57(24-22-56)37-12-10-34(11-13-37)45(59)54-67(62,63)40-14-15-42(43(27-40)66(60,61)47(50,51)52)53-36(32-65-39-7-5-4-6-8-39)18-20-55-25-26-64-38(30-55)31-58/h4-8,10-15,27,36,38,44,53,58H,1,9,16-26,28-32H2,2-3H3,(H,54,59)/t36-,38+/m1/s1.

What are the key properties of 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 998.22 g/mol, XLogP of 7.99, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 167170049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).