N-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C33H31ClF6N8O7 — CID 86636165

IUPACN-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H29ClN8O3.2C2HF3O2/c1-17-10-25(37-41-17)28(40)38-8-6-18(7-9-38)12-26(39)35-24-5-4-21-13-20(24)3-2-19-11-22(15-31-14-19)34-29-32-16-23(30)27(33-21)36-29;2*3-2(4,5)1(6)7/h4-5,10-11,13-16,18H,2-3,6-9,12H2,1H3,(H,35,39)(H2,32,33,34,36);2*(H,6,7)
InChIKeyYLFCVDBGDQTYIB-UHFFFAOYSA-N
MW801.10 g/mol
LogP6.55
Rot. Bonds4

About N-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636165) has the molecular formula C33H31ClF6N8O7 and a molecular weight of 801.10 g/mol. Its IUPAC name is N-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636165
Molecular FormulaC33H31ClF6N8O7
Molecular Weight801.10 g/mol
Exact Mass800.19
IUPAC NameN-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H29ClN8O3.2C2HF3O2/c1-17-10-25(37-41-17)28(40)38-8-6-18(7-9-38)12-26(39)35-24-5-4-21-13-20(24)3-2-19-11-22(15-31-14-19)34-29-32-16-23(30)27(33-21)36-29;2*3-2(4,5)1(6)7/h4-5,10-11,13-16,18H,2-3,6-9,12H2,1H3,(H,35,39)(H2,32,33,34,36);2*(H,6,7)
InChIKeyYLFCVDBGDQTYIB-UHFFFAOYSA-N
XLogP6.55
TPSA212.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.10
LogP ≤ 56.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 86636165) is N-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is Cc1cc(C(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YLFCVDBGDQTYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O3.2C2HF3O2/c1-17-10-25(37-41-17)28(40)38-8-6-18(7-9-38)12-26(39)35-24-5-4-21-13-20(24)3-2-19-11-22(15-31-14-19)34-29-32-16-23(30)27(33-21)36-29;2*3-2(4,5)1(6)7/h4-5,10-11,13-16,18H,2-3,6-9,12H2,1H3,(H,35,39)(H2,32,33,34,36);2*(H,6,7).
What are the key properties of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
N-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 801.10 g/mol, XLogP of 6.55, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-oxazole-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).