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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid

C31H31ClF3N7O4 — CID 66896554

IUPACN-(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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N2CCC(CC(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(Cl)c(n3)N4)CC2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30ClN7O2.C2HF3O2/c1-18-13-26(36-39-18)37-11-9-20(10-12-37)15-27(38)34-25-8-7-23-16-21(25)6-5-19-3-2-4-22(14-19)33-29-31-17-24(30)28(32-23)35-29;3-2(4,5)1(6)7/h2-4,7-8,13-14,16-17,20H,5-6,9-12,15H2,1H3,(H,34,38)(H2,31,32,33,35);(H,6,7)
InChIKeyHKSYGERXTANGFH-UHFFFAOYSA-N
MW658.08 g/mol
LogP6.89
Rot. Bonds4

About 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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid

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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 66896554) has the molecular formula C31H31ClF3N7O4 and a molecular weight of 658.08 g/mol. Its IUPAC name is 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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID66896554
Molecular FormulaC31H31ClF3N7O4
Molecular Weight658.08 g/mol
Exact Mass657.21
IUPAC NameN-(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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N2CCC(CC(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(Cl)c(n3)N4)CC2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30ClN7O2.C2HF3O2/c1-18-13-26(36-39-18)37-11-9-20(10-12-37)15-27(38)34-25-8-7-23-16-21(25)6-5-19-3-2-4-22(14-19)33-29-31-17-24(30)28(32-23)35-29;3-2(4,5)1(6)7/h2-4,7-8,13-14,16-17,20H,5-6,9-12,15H2,1H3,(H,34,38)(H2,31,32,33,35);(H,6,7)
InChIKeyHKSYGERXTANGFH-UHFFFAOYSA-N
XLogP6.89
TPSA145.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.08
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid (CID 66896554) is 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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid is Cc1cc(N2CCC(CC(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(Cl)c(n3)N4)CC2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HKSYGERXTANGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O2.C2HF3O2/c1-18-13-26(36-39-18)37-11-9-20(10-12-37)15-27(38)34-25-8-7-23-16-21(25)6-5-19-3-2-4-22(14-19)33-29-31-17-24(30)28(32-23)35-29;3-2(4,5)1(6)7/h2-4,7-8,13-14,16-17,20H,5-6,9-12,15H2,1H3,(H,34,38)(H2,31,32,33,35);(H,6,7).
What are the key properties of 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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid?
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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 658.08 g/mol, XLogP of 6.89, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-2-[1-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66896554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).