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-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)

C32H29ClF9N9O7S — CID 173129318

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-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CCN(c2nncs2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26ClN9OS.3C2HF3O2/c27-21-14-29-25-32-20-9-17(12-28-13-20)1-2-18-11-19(31-24(21)34-25)3-4-22(18)33-23(37)10-16-5-7-36(8-6-16)26-35-30-15-38-26;3*3-2(4,5)1(6)7/h3-4,9,11-16H,1-2,5-8,10H2,(H,33,37)(H2,29,31,32,34);3*(H,6,7)
InChIKeyJVHWNVMRRSPBKU-UHFFFAOYSA-N
MW890.14 g/mol
LogP7.11
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-(1,3,4-thiadiazol-2-yl)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-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173129318) has the molecular formula C32H29ClF9N9O7S and a molecular weight of 890.14 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-(1,3,4-thiadiazol-2-yl)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-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID173129318
Molecular FormulaC32H29ClF9N9O7S
Molecular Weight890.14 g/mol
Exact Mass889.15
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-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CCN(c2nncs2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26ClN9OS.3C2HF3O2/c27-21-14-29-25-32-20-9-17(12-28-13-20)1-2-18-11-19(31-24(21)34-25)3-4-22(18)33-23(37)10-16-5-7-36(8-6-16)26-35-30-15-38-26;3*3-2(4,5)1(6)7/h3-4,9,11-16H,1-2,5-8,10H2,(H,33,37)(H2,29,31,32,34);3*(H,6,7)
InChIKeyJVHWNVMRRSPBKU-UHFFFAOYSA-N
XLogP7.11
TPSA232.75 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500890.14
LogP ≤ 57.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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-(1,3,4-thiadiazol-2-yl)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-(1,3,4-thiadiazol-2-yl)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-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (CID 173129318) 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-(1,3,4-thiadiazol-2-yl)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-(1,3,4-thiadiazol-2-yl)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-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is O=C(CC1CCN(c2nncs2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.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-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is JVHWNVMRRSPBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN9OS.3C2HF3O2/c27-21-14-29-25-32-20-9-17(12-28-13-20)1-2-18-11-19(31-24(21)34-25)3-4-22(18)33-23(37)10-16-5-7-36(8-6-16)26-35-30-15-38-26;3*3-2(4,5)1(6)7/h3-4,9,11-16H,1-2,5-8,10H2,(H,33,37)(H2,29,31,32,34);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-(1,3,4-thiadiazol-2-yl)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-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 890.14 g/mol, XLogP of 7.11, 4 rotatable bonds, 6 hydrogen bond donors, and 13 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-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173129318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).