tert-butyl N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]carbamate;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;deuterioethane;2,2,2-trifluoroacetaldehyde

C65H68Cl2F6N8O6 — CID 158313321

About tert-butyl N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]carbamate;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;deuterioethane;2,2,2-trifluoroacetaldehyde

tert-butyl N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]carbamate;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;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 158313321) has the molecular formula C65H68Cl2F6N8O6 and a molecular weight of 1243.21 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]carbamate;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;deuterioethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]carbamate;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;deuterioethane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158313321
• Molecular Formula: C65H68Cl2F6N8O6
• Molecular Weight: 1243.21 g/mol
• Exact Mass: 1241.46
• IUPAC Name: tert-butyl N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]carbamate;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;deuterioethane;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)Nc1ccc(CC(=O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)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.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C32H35ClN4O3.C29H26ClF3N4O2.C2HF3O.C2H6/c1-32(2,3)40-31(39)36-23-14-11-20(12-15-23)17-28(38)22-8-6-9-24(18-22)35-30-34-19-27(33)29(37-30)26-16-13-21-7-4-5-10-25(21)26;30-24-16-34-28(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;3-2(4,5)1-6;1-2/h4-5,7,10-12,14-16,19,22,24H,6,8-9,13,17-18H2,1-3H3,(H,36,39)(H,34,35,37);1-2,4,7-9,11-13,16,19,21H,3,5-6,10,14-15H2,(H,35,39)(H,34,36,37);1H;1-2H3/t22-,24+;19-,21+;;/m00../s1/i;;;1D
• InChIKey: GNYHGALPMKPUFE-RFTGHLHLSA-N
• XLogP: 15.42
• TPSA: 194.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.21
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]carbamate;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;deuterioethane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]carbamate;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;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 158313321) is tert-butyl N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]carbamate;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;deuterioethane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]carbamate;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;deuterioethane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]carbamate;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;deuterioethane;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)Nc1ccc(CC(=O)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)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.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of tert-butyl N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]carbamate;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;deuterioethane;2,2,2-trifluoroacetaldehyde?

The InChIKey is GNYHGALPMKPUFE-RFTGHLHLSA-N. The full InChI is InChI=1S/C32H35ClN4O3.C29H26ClF3N4O2.C2HF3O.C2H6/c1-32(2,3)40-31(39)36-23-14-11-20(12-15-23)17-28(38)22-8-6-9-24(18-22)35-30-34-19-27(33)29(37-30)26-16-13-21-7-4-5-10-25(21)26;30-24-16-34-28(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;3-2(4,5)1-6;1-2/h4-5,7,10-12,14-16,19,22,24H,6,8-9,13,17-18H2,1-3H3,(H,36,39)(H,34,35,37);1-2,4,7-9,11-13,16,19,21H,3,5-6,10,14-15H2,(H,35,39)(H,34,36,37);1H;1-2H3/t22-,24+;19-,21+;;/m00../s1/i;;;1D.

What are the key properties of tert-butyl N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]carbamate;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;deuterioethane;2,2,2-trifluoroacetaldehyde?

tert-butyl N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]carbamate;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;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1243.21 g/mol, XLogP of 15.42, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]carbamate;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;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158313321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).