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]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid

C27H26ClF3N6O6 — CID 66897075

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]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)N1CCN(C(=O)COc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1
InChIInChI=1S/C25H25ClN6O4.C2HF3O2/c26-20-14-27-24-29-18-3-1-2-16(12-18)4-5-17-13-19(28-23(20)30-24)6-7-21(17)36-15-22(33)31-8-10-32(11-9-31)25(34)35;3-2(4,5)1(6)7/h1-3,6-7,12-14H,4-5,8-11,15H2,(H,34,35)(H2,27,28,29,30);(H,6,7)
InChIKeyFGTRGSHWUOYFQH-UHFFFAOYSA-N
MW622.99 g/mol
LogP4.55
Rot. Bonds3

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]piperazine-1-carboxylic acid;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]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 66897075) has the molecular formula C27H26ClF3N6O6 and a molecular weight of 622.99 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]piperazine-1-carboxylic acid;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]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID66897075
Molecular FormulaC27H26ClF3N6O6
Molecular Weight622.99 g/mol
Exact Mass622.16
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]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)N1CCN(C(=O)COc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1
InChIInChI=1S/C25H25ClN6O4.C2HF3O2/c26-20-14-27-24-29-18-3-1-2-16(12-18)4-5-17-13-19(28-23(20)30-24)6-7-21(17)36-15-22(33)31-8-10-32(11-9-31)25(34)35;3-2(4,5)1(6)7/h1-3,6-7,12-14H,4-5,8-11,15H2,(H,34,35)(H2,27,28,29,30);(H,6,7)
InChIKeyFGTRGSHWUOYFQH-UHFFFAOYSA-N
XLogP4.55
TPSA157.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.99
LogP ≤ 54.55
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]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]piperazine-1-carboxylic acid;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]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 66897075) 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]piperazine-1-carboxylic acid;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]piperazine-1-carboxylic acid;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]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)N1CCN(C(=O)COc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.
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]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FGTRGSHWUOYFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O4.C2HF3O2/c26-20-14-27-24-29-18-3-1-2-16(12-18)4-5-17-13-19(28-23(20)30-24)6-7-21(17)36-15-22(33)31-8-10-32(11-9-31)25(34)35;3-2(4,5)1(6)7/h1-3,6-7,12-14H,4-5,8-11,15H2,(H,34,35)(H2,27,28,29,30);(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]piperazine-1-carboxylic acid;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]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 622.99 g/mol, XLogP of 4.55, 3 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]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66897075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).