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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)

C37H32ClF9N8O7 — CID 173029648

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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
SMILESN#Cc1ccccc1N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H29ClN8O.3C2HF3O2/c32-26-19-35-31-37-25-13-21(17-34-18-25)5-6-22-15-24(36-30(26)39-31)7-8-27(22)38-29(41)14-20-9-11-40(12-10-20)28-4-2-1-3-23(28)16-33;3*3-2(4,5)1(6)7/h1-4,7-8,13,15,17-20H,5-6,9-12,14H2,(H,38,41)(H2,35,36,37,39);3*(H,6,7)
InChIKeyOWYSUQIYGFENKE-UHFFFAOYSA-N
MW907.15 g/mol
LogP8.13
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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173029648) has the molecular formula C37H32ClF9N8O7 and a molecular weight of 907.15 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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID173029648
Molecular FormulaC37H32ClF9N8O7
Molecular Weight907.15 g/mol
Exact Mass906.19
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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
SMILESN#Cc1ccccc1N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H29ClN8O.3C2HF3O2/c32-26-19-35-31-37-25-13-21(17-34-18-25)5-6-22-15-24(36-30(26)39-31)7-8-27(22)38-29(41)14-20-9-11-40(12-10-20)28-4-2-1-3-23(28)16-33;3*3-2(4,5)1(6)7/h1-4,7-8,13,15,17-20H,5-6,9-12,14H2,(H,38,41)(H2,35,36,37,39);3*(H,6,7)
InChIKeyOWYSUQIYGFENKE-UHFFFAOYSA-N
XLogP8.13
TPSA230.76 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500907.15
LogP ≤ 58.13
H-Bond Donors ≤ 56
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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (CID 173029648) 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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is N#Cc1ccccc1N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is OWYSUQIYGFENKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN8O.3C2HF3O2/c32-26-19-35-31-37-25-13-21(17-34-18-25)5-6-22-15-24(36-30(26)39-31)7-8-27(22)38-29(41)14-20-9-11-40(12-10-20)28-4-2-1-3-23(28)16-33;3*3-2(4,5)1(6)7/h1-4,7-8,13,15,17-20H,5-6,9-12,14H2,(H,38,41)(H2,35,36,37,39);3*(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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 907.15 g/mol, XLogP of 8.13, 4 rotatable bonds, 6 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-(2-cyanophenyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173029648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).