2-(4-aminophenyl)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]-2,2,2-trifluoroacetamide

C55H52Cl2F3N9O3 — CID 158184474

About 2-(4-aminophenyl)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]-2,2,2-trifluoroacetamide

2-(4-aminophenyl)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 158184474) has the molecular formula C55H52Cl2F3N9O3 and a molecular weight of 1014.98 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 158184474
• Molecular Formula: C55H52Cl2F3N9O3
• Molecular Weight: 1014.98 g/mol
• Exact Mass: 1013.35
• IUPAC Name: 2-(4-aminophenyl)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]-2,2,2-trifluoroacetamide
• SMILES: Nc1ccc(CC(=O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.O=C(Cc1ccc(NC(=O)C(F)(F)F)cc1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1
• InChI: InChI=1S/C29H26ClF3N4O2.C26H26ClN5O/c30-24-16-34-28(37-26(24)23-13-10-18-4-1-2-7-22(18)23)36-21-6-3-5-19(15-21)25(38)14-17-8-11-20(12-9-17)35-27(39)29(31,32)33;27-22-15-30-26(32-25(22)21-14-29-23-7-2-1-6-20(21)23)31-19-5-3-4-17(13-19)24(33)12-16-8-10-18(28)11-9-16/h1-2,4,7-9,11-13,16,19,21H,3,5-6,10,14-15H2,(H,35,39)(H,34,36,37);1-2,6-11,14-15,17,19,29H,3-5,12-13,28H2,(H,30,31,32)/t19-,21+;17-,19+/m00/s1
• InChIKey: FYZBUQNAHUJIOR-SOATYEIKSA-N
• XLogP: 12.04
• TPSA: 180.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.98
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]-2,2,2-trifluoroacetamide?

The IUPAC name of 2-(4-aminophenyl)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]-2,2,2-trifluoroacetamide (CID 158184474) is 2-(4-aminophenyl)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for 2-(4-aminophenyl)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for 2-(4-aminophenyl)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]-2,2,2-trifluoroacetamide is Nc1ccc(CC(=O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.O=C(Cc1ccc(NC(=O)C(F)(F)F)cc1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1.

What is the InChIKey of 2-(4-aminophenyl)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]-2,2,2-trifluoroacetamide?

The InChIKey is FYZBUQNAHUJIOR-SOATYEIKSA-N. The full InChI is InChI=1S/C29H26ClF3N4O2.C26H26ClN5O/c30-24-16-34-28(37-26(24)23-13-10-18-4-1-2-7-22(18)23)36-21-6-3-5-19(15-21)25(38)14-17-8-11-20(12-9-17)35-27(39)29(31,32)33;27-22-15-30-26(32-25(22)21-14-29-23-7-2-1-6-20(21)23)31-19-5-3-4-17(13-19)24(33)12-16-8-10-18(28)11-9-16/h1-2,4,7-9,11-13,16,19,21H,3,5-6,10,14-15H2,(H,35,39)(H,34,36,37);1-2,6-11,14-15,17,19,29H,3-5,12-13,28H2,(H,30,31,32)/t19-,21+;17-,19+/m00/s1.

What are the key properties of 2-(4-aminophenyl)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]-2,2,2-trifluoroacetamide?

2-(4-aminophenyl)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 1014.98 g/mol, XLogP of 12.04, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 158184474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).