tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide

C57H76ClF4IN10O9 — CID 176576156

About tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide

tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide (PubChem CID 176576156) has the molecular formula C57H76ClF4IN10O9 and a molecular weight of 1283.64 g/mol. Its IUPAC name is tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide
• PubChem CID: 176576156
• Molecular Formula: C57H76ClF4IN10O9
• Molecular Weight: 1283.64 g/mol
• Exact Mass: 1282.45
• IUPAC Name: tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide
• SMILES: CC1(NC(=O)OC(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1.CCN1CCN(C(=O)CCCCCN(Cc2cc([N+](=O)[O-])ccc2OCc2ccc(F)c(C(F)(F)F)c2)C(=O)OC(C)(C)C)CC1.I.O=CNCc1ccc(Cl)cc1
• InChI: InChI=1S/C32H42F4N4O6.C17H25N5O2.C8H8ClNO.HI/c1-5-37-15-17-38(18-16-37)29(41)9-7-6-8-14-39(30(42)46-31(2,3)4)21-24-20-25(40(43)44)11-13-28(24)45-22-23-10-12-27(33)26(19-23)32(34,35)36;1-16(2,3)24-15(23)21-17(4)6-9-22(10-7-17)14-12-5-8-18-13(12)19-11-20-14;9-8-3-1-7(2-4-8)5-10-6-11;/h10-13,19-20H,5-9,14-18,21-22H2,1-4H3;5,8,11H,6-7,9-10H2,1-4H3,(H,21,23)(H,18,19,20);1-4,6H,5H2,(H,10,11);1H
• InChIKey: RDMIHEGRVRSRRV-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 217.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.64
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide?

The IUPAC name of tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide (CID 176576156) is tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide.

What is the SMILES notation for tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide?

The canonical SMILES for tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide is CC1(NC(=O)OC(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1.CCN1CCN(C(=O)CCCCCN(Cc2cc([N+](=O)[O-])ccc2OCc2ccc(F)c(C(F)(F)F)c2)C(=O)OC(C)(C)C)CC1.I.O=CNCc1ccc(Cl)cc1.

What is the InChIKey of tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide?

The InChIKey is RDMIHEGRVRSRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F4N4O6.C17H25N5O2.C8H8ClNO.HI/c1-5-37-15-17-38(18-16-37)29(41)9-7-6-8-14-39(30(42)46-31(2,3)4)21-24-20-25(40(43)44)11-13-28(24)45-22-23-10-12-27(33)26(19-23)32(34,35)36;1-16(2,3)24-15(23)21-17(4)6-9-22(10-7-17)14-12-5-8-18-13(12)19-11-20-14;9-8-3-1-7(2-4-8)5-10-6-11;/h10-13,19-20H,5-9,14-18,21-22H2,1-4H3;5,8,11H,6-7,9-10H2,1-4H3,(H,21,23)(H,18,19,20);1-4,6H,5H2,(H,10,11);1H.

What are the key properties of tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide?

tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide has a molecular weight of 1283.64 g/mol, XLogP of 11.84, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide is sourced from PubChem (CID 176576156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).