1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;methane;3-methylidenecyclohexan-1-amine;2,2,2-trifluoroacetic acid

C53H52Cl3F3N8O6S2 — CID 157192367

About 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;methane;3-methylidenecyclohexan-1-amine;2,2,2-trifluoroacetic acid

1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;methane;3-methylidenecyclohexan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 157192367) has the molecular formula C53H52Cl3F3N8O6S2 and a molecular weight of 1124.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;methane;3-methylidenecyclohexan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;methane;3-methylidenecyclohexan-1-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 157192367
• Molecular Formula: C53H52Cl3F3N8O6S2
• Molecular Weight: 1124.54 g/mol
• Exact Mass: 1122.25
• IUPAC Name: 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;methane;3-methylidenecyclohexan-1-amine;2,2,2-trifluoroacetic acid
• SMILES: C.C=C1CCCC(N)C1.C=C1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21
• InChI: InChI=1S/C25H23ClN4O2S.C18H11Cl2N3O2S.C7H13N.C2HF3O2.CH4/c1-17-8-7-9-18(14-17)28-25-27-15-22(26)24(29-25)21-16-30(23-13-6-5-12-20(21)23)33(31,32)19-10-3-2-4-11-19;19-15-10-21-18(20)22-17(15)14-11-23(16-9-5-4-8-13(14)16)26(24,25)12-6-2-1-3-7-12;1-6-3-2-4-7(8)5-6;3-2(4,5)1(6)7;/h2-6,10-13,15-16,18H,1,7-9,14H2,(H,27,28,29);1-11H;7H,1-5,8H2;(H,6,7);1H4/t18-;;;;/m1..../s1
• InChIKey: BCSILASUWJTCBS-HHVPYRKWSA-N
• XLogP: 13.25
• TPSA: 205.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.54
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;methane;3-methylidenecyclohexan-1-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;methane;3-methylidenecyclohexan-1-amine;2,2,2-trifluoroacetic acid (CID 157192367) is 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;methane;3-methylidenecyclohexan-1-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;methane;3-methylidenecyclohexan-1-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;methane;3-methylidenecyclohexan-1-amine;2,2,2-trifluoroacetic acid is C.C=C1CCCC(N)C1.C=C1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21.

What is the InChIKey of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;methane;3-methylidenecyclohexan-1-amine;2,2,2-trifluoroacetic acid?

The InChIKey is BCSILASUWJTCBS-HHVPYRKWSA-N. The full InChI is InChI=1S/C25H23ClN4O2S.C18H11Cl2N3O2S.C7H13N.C2HF3O2.CH4/c1-17-8-7-9-18(14-17)28-25-27-15-22(26)24(29-25)21-16-30(23-13-6-5-12-20(21)23)33(31,32)19-10-3-2-4-11-19;19-15-10-21-18(20)22-17(15)14-11-23(16-9-5-4-8-13(14)16)26(24,25)12-6-2-1-3-7-12;1-6-3-2-4-7(8)5-6;3-2(4,5)1(6)7;/h2-6,10-13,15-16,18H,1,7-9,14H2,(H,27,28,29);1-11H;7H,1-5,8H2;(H,6,7);1H4/t18-;;;;/m1..../s1.

What are the key properties of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;methane;3-methylidenecyclohexan-1-amine;2,2,2-trifluoroacetic acid?

1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;methane;3-methylidenecyclohexan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1124.54 g/mol, XLogP of 13.25, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(1R)-3-methylidenecyclohexyl]pyrimidin-2-amine;methane;3-methylidenecyclohexan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157192367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).