N-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid

C25H25ClF3N7O4 — CID 66897492

IUPACN-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCNC(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24ClN7O2.C2HF3O2/c1-14(32)25-9-10-26-23(33)30-20-8-7-18-12-16(20)6-5-15-3-2-4-17(11-15)29-22-27-13-19(24)21(28-18)31-22;3-2(4,5)1(6)7/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,25,32)(H2,26,30,33)(H2,27,28,29,31);(H,6,7)
InChIKeyZXJLEQTXNBUXIZ-UHFFFAOYSA-N
MW579.97 g/mol
LogP4.61
Rot. Bonds4

About N-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid

N-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 66897492) has the molecular formula C25H25ClF3N7O4 and a molecular weight of 579.97 g/mol. Its IUPAC name is N-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID66897492
Molecular FormulaC25H25ClF3N7O4
Molecular Weight579.97 g/mol
Exact Mass579.16
IUPAC NameN-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCNC(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24ClN7O2.C2HF3O2/c1-14(32)25-9-10-26-23(33)30-20-8-7-18-12-16(20)6-5-15-3-2-4-17(11-15)29-22-27-13-19(24)21(28-18)31-22;3-2(4,5)1(6)7/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,25,32)(H2,26,30,33)(H2,27,28,29,31);(H,6,7)
InChIKeyZXJLEQTXNBUXIZ-UHFFFAOYSA-N
XLogP4.61
TPSA157.37 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.97
LogP ≤ 54.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid (CID 66897492) is N-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCCNC(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZXJLEQTXNBUXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2.C2HF3O2/c1-14(32)25-9-10-26-23(33)30-20-8-7-18-12-16(20)6-5-15-3-2-4-17(11-15)29-22-27-13-19(24)21(28-18)31-22;3-2(4,5)1(6)7/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,25,32)(H2,26,30,33)(H2,27,28,29,31);(H,6,7).
What are the key properties of N-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid?
N-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 579.97 g/mol, XLogP of 4.61, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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)carbamoylamino]ethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66897492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).