bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid)

C66H92F8N4O8S2 — CID 155887667

About bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid)

bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid) (PubChem CID 155887667) has the molecular formula C66H92F8N4O8S2 and a molecular weight of 1285.60 g/mol. Its IUPAC name is bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid).

Molecular Properties

• Compound Name: bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid)
• PubChem CID: 155887667
• Molecular Formula: C66H92F8N4O8S2
• Molecular Weight: 1285.60 g/mol
• Exact Mass: 1284.62
• IUPAC Name: bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid)
• SMILES: C1CCC(NC2CCCCC2)CC1.C1CCC(NC2CCCCC2)CC1.CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)O.CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/2C21H23F4NO4S.2C12H23N/c2*1-20(2,22)12-17(19(27)28)26-18(21(23,24)25)15-6-4-13(5-7-15)14-8-10-16(11-9-14)31(3,29)30;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2*4-11,17-18,26H,12H2,1-3H3,(H,27,28);2*11-13H,1-10H2/t2*17-,18-;;/m00../s1
• InChIKey: BRKOYAUQTOEDQJ-MUWDSSCOSA-N
• XLogP: 15.57
• TPSA: 191.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.60
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid)?

The IUPAC name of bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid) (CID 155887667) is bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid).

What is the SMILES notation for bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid)?

The canonical SMILES for bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid) is C1CCC(NC2CCCCC2)CC1.C1CCC(NC2CCCCC2)CC1.CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)O.CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)O.

What is the InChIKey of bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid)?

The InChIKey is BRKOYAUQTOEDQJ-MUWDSSCOSA-N. The full InChI is InChI=1S/2C21H23F4NO4S.2C12H23N/c2*1-20(2,22)12-17(19(27)28)26-18(21(23,24)25)15-6-4-13(5-7-15)14-8-10-16(11-9-14)31(3,29)30;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2*4-11,17-18,26H,12H2,1-3H3,(H,27,28);2*11-13H,1-10H2/t2*17-,18-;;/m00../s1.

What are the key properties of bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid)?

bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid) has a molecular weight of 1285.60 g/mol, XLogP of 15.57, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid) is sourced from PubChem (CID 155887667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).