4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde

C36H34ClF3N8O4 — CID 162183451

IUPAC4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCn1ccc2c(NC(=O)N3CCN(C(=O)COc4ccc5cc4CCc4cccc(c4)Nc4ncc(Cl)c(n4)N5)CC3)cccc21.O=CC(F)(F)F
InChIInChI=1S/C34H33ClN8O3.C2HF3O/c1-41-13-12-26-28(6-3-7-29(26)41)39-34(45)43-16-14-42(15-17-43)31(44)21-46-30-11-10-25-19-23(30)9-8-22-4-2-5-24(18-22)38-33-36-20-27(35)32(37-25)40-33;3-2(4,5)1-6/h2-7,10-13,18-20H,8-9,14-17,21H2,1H3,(H,39,45)(H2,36,37,38,40);1H
InChIKeyZPISDKCEXNIIME-UHFFFAOYSA-N
MW735.17 g/mol
LogP6.71
Rot. Bonds4

About 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde

4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 162183451) has the molecular formula C36H34ClF3N8O4 and a molecular weight of 735.17 g/mol. Its IUPAC name is 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde
PubChem CID162183451
Molecular FormulaC36H34ClF3N8O4
Molecular Weight735.17 g/mol
Exact Mass734.23
IUPAC Name4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCn1ccc2c(NC(=O)N3CCN(C(=O)COc4ccc5cc4CCc4cccc(c4)Nc4ncc(Cl)c(n4)N5)CC3)cccc21.O=CC(F)(F)F
InChIInChI=1S/C34H33ClN8O3.C2HF3O/c1-41-13-12-26-28(6-3-7-29(26)41)39-34(45)43-16-14-42(15-17-43)31(44)21-46-30-11-10-25-19-23(30)9-8-22-4-2-5-24(18-22)38-33-36-20-27(35)32(37-25)40-33;3-2(4,5)1-6/h2-7,10-13,18-20H,8-9,14-17,21H2,1H3,(H,39,45)(H2,36,37,38,40);1H
InChIKeyZPISDKCEXNIIME-UHFFFAOYSA-N
XLogP6.71
TPSA133.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.17
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde (CID 162183451) is 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde is Cn1ccc2c(NC(=O)N3CCN(C(=O)COc4ccc5cc4CCc4cccc(c4)Nc4ncc(Cl)c(n4)N5)CC3)cccc21.O=CC(F)(F)F.
What is the InChIKey of 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is ZPISDKCEXNIIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN8O3.C2HF3O/c1-41-13-12-26-28(6-3-7-29(26)41)39-34(45)43-16-14-42(15-17-43)31(44)21-46-30-11-10-25-19-23(30)9-8-22-4-2-5-24(18-22)38-33-36-20-27(35)32(37-25)40-33;3-2(4,5)1-6/h2-7,10-13,18-20H,8-9,14-17,21H2,1H3,(H,39,45)(H2,36,37,38,40);1H.
What are the key properties of 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde?
4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 735.17 g/mol, XLogP of 6.71, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]-N-(1-methylindol-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162183451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).