3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid)

C25H23ClF6N6O5 — CID 86636144

IUPAC3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESNCCC(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21ClN6O.2C2HF3O2/c22-17-12-24-21-26-15-3-1-2-13(10-15)4-5-14-11-16(25-20(17)28-21)6-7-18(14)27-19(29)8-9-23;2*3-2(4,5)1(6)7/h1-3,6-7,10-12H,4-5,8-9,23H2,(H,27,29)(H2,24,25,26,28);2*(H,6,7)
InChIKeyHINQRFGEDKJFET-UHFFFAOYSA-N
MW636.94 g/mol
LogP5.27
Rot. Bonds3

About 3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid)

3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636144) has the molecular formula C25H23ClF6N6O5 and a molecular weight of 636.94 g/mol. Its IUPAC name is 3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636144
Molecular FormulaC25H23ClF6N6O5
Molecular Weight636.94 g/mol
Exact Mass636.13
IUPAC Name3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESNCCC(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21ClN6O.2C2HF3O2/c22-17-12-24-21-26-15-3-1-2-13(10-15)4-5-14-11-16(25-20(17)28-21)6-7-18(14)27-19(29)8-9-23;2*3-2(4,5)1(6)7/h1-3,6-7,10-12H,4-5,8-9,23H2,(H,27,29)(H2,24,25,26,28);2*(H,6,7)
InChIKeyHINQRFGEDKJFET-UHFFFAOYSA-N
XLogP5.27
TPSA179.56 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.94
LogP ≤ 55.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid) (CID 86636144) is 3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid) is NCCC(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HINQRFGEDKJFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O.2C2HF3O2/c22-17-12-24-21-26-15-3-1-2-13(10-15)4-5-14-11-16(25-20(17)28-21)6-7-18(14)27-19(29)8-9-23;2*3-2(4,5)1(6)7/h1-3,6-7,10-12H,4-5,8-9,23H2,(H,27,29)(H2,24,25,26,28);2*(H,6,7).
What are the key properties of 3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid)?
3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 636.94 g/mol, XLogP of 5.27, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(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)propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).