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-oxazol-3-yl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C32H31ClF6N8O6 — CID 87656436

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-oxazol-3-yl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(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/C28H29ClN8O2.2C2HF3O2/c1-17-10-25(36-39-17)37-8-6-18(7-9-37)12-26(38)34-24-5-4-21-13-20(24)3-2-19-11-22(15-30-14-19)33-28-31-16-23(29)27(32-21)35-28;2*3-2(4,5)1(6)7/h4-5,10-11,13-16,18H,2-3,6-9,12H2,1H3,(H,34,38)(H2,31,32,33,35);2*(H,6,7)
InChIKeyLGMARXCCYRZBHP-UHFFFAOYSA-N
MW773.09 g/mol
LogP6.92
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-oxazol-3-yl)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-oxazol-3-yl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87656436) has the molecular formula C32H31ClF6N8O6 and a molecular weight of 773.09 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-oxazol-3-yl)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-oxazol-3-yl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87656436
Molecular FormulaC32H31ClF6N8O6
Molecular Weight773.09 g/mol
Exact Mass772.20
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-oxazol-3-yl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(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/C28H29ClN8O2.2C2HF3O2/c1-17-10-25(36-39-17)37-8-6-18(7-9-37)12-26(38)34-24-5-4-21-13-20(24)3-2-19-11-22(15-30-14-19)33-28-31-16-23(29)27(32-21)35-28;2*3-2(4,5)1(6)7/h4-5,10-11,13-16,18H,2-3,6-9,12H2,1H3,(H,34,38)(H2,31,32,33,35);2*(H,6,7)
InChIKeyLGMARXCCYRZBHP-UHFFFAOYSA-N
XLogP6.92
TPSA195.70 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.09
LogP ≤ 56.92
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-oxazol-3-yl)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-oxazol-3-yl)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-oxazol-3-yl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 87656436) 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-oxazol-3-yl)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-oxazol-3-yl)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-oxazol-3-yl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is Cc1cc(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-oxazol-3-yl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LGMARXCCYRZBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O2.2C2HF3O2/c1-17-10-25(36-39-17)37-8-6-18(7-9-37)12-26(38)34-24-5-4-21-13-20(24)3-2-19-11-22(15-30-14-19)33-28-31-16-23(29)27(32-21)35-28;2*3-2(4,5)1(6)7/h4-5,10-11,13-16,18H,2-3,6-9,12H2,1H3,(H,34,38)(H2,31,32,33,35);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-oxazol-3-yl)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-oxazol-3-yl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 773.09 g/mol, XLogP of 6.92, 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-oxazol-3-yl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87656436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).