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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid

C33H31ClF3N7O5 — CID 69017129

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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(COc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(C(=O)Nc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H30ClN7O3.C2HF3O2/c32-26-19-33-30-35-24-8-4-5-21(17-24)9-10-22-18-25(34-29(26)37-30)11-12-27(22)42-20-28(40)38-13-15-39(16-14-38)31(41)36-23-6-2-1-3-7-23;3-2(4,5)1(6)7/h1-8,11-12,17-19H,9-10,13-16,20H2,(H,36,41)(H2,33,34,35,37);(H,6,7)
InChIKeyBHKMBFVUSHPYGG-UHFFFAOYSA-N
MW698.10 g/mol
LogP6.10
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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid

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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69017129) has the molecular formula C33H31ClF3N7O5 and a molecular weight of 698.10 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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69017129
Molecular FormulaC33H31ClF3N7O5
Molecular Weight698.10 g/mol
Exact Mass697.20
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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(COc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(C(=O)Nc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H30ClN7O3.C2HF3O2/c32-26-19-33-30-35-24-8-4-5-21(17-24)9-10-22-18-25(34-29(26)37-30)11-12-27(22)42-20-28(40)38-13-15-39(16-14-38)31(41)36-23-6-2-1-3-7-23;3-2(4,5)1(6)7/h1-8,11-12,17-19H,9-10,13-16,20H2,(H,36,41)(H2,33,34,35,37);(H,6,7)
InChIKeyBHKMBFVUSHPYGG-UHFFFAOYSA-N
XLogP6.10
TPSA149.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.10
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid 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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 69017129) 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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid.
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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(COc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(C(=O)Nc2ccccc2)CC1.O=C(O)C(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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BHKMBFVUSHPYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O3.C2HF3O2/c32-26-19-33-30-35-24-8-4-5-21(17-24)9-10-22-18-25(34-29(26)37-30)11-12-27(22)42-20-28(40)38-13-15-39(16-14-38)31(41)36-23-6-2-1-3-7-23;3-2(4,5)1(6)7/h1-8,11-12,17-19H,9-10,13-16,20H2,(H,36,41)(H2,33,34,35,37);(H,6,7).
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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 698.10 g/mol, XLogP of 6.10, 4 rotatable bonds, 4 hydrogen bond donors, and 8 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-phenylpiperazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69017129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).