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-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C32H29ClF6N8O7 — CID 86636176

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-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CCN(C(=O)c2ccno2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27ClN8O3.2C2HF3O2/c29-22-16-31-28-34-21-11-18(14-30-15-21)1-2-19-13-20(33-26(22)36-28)3-4-23(19)35-25(38)12-17-6-9-37(10-7-17)27(39)24-5-8-32-40-24;2*3-2(4,5)1(6)7/h3-5,8,11,13-17H,1-2,6-7,9-10,12H2,(H,35,38)(H2,31,33,34,36);2*(H,6,7)
InChIKeyQAAAUWLOHKQEOH-UHFFFAOYSA-N
MW787.07 g/mol
LogP6.25
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-(1,2-oxazole-5-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-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636176) has the molecular formula C32H29ClF6N8O7 and a molecular weight of 787.07 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-(1,2-oxazole-5-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-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636176
Molecular FormulaC32H29ClF6N8O7
Molecular Weight787.07 g/mol
Exact Mass786.18
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-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CCN(C(=O)c2ccno2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27ClN8O3.2C2HF3O2/c29-22-16-31-28-34-21-11-18(14-30-15-21)1-2-19-13-20(33-26(22)36-28)3-4-23(19)35-25(38)12-17-6-9-37(10-7-17)27(39)24-5-8-32-40-24;2*3-2(4,5)1(6)7/h3-5,8,11,13-17H,1-2,6-7,9-10,12H2,(H,35,38)(H2,31,33,34,36);2*(H,6,7)
InChIKeyQAAAUWLOHKQEOH-UHFFFAOYSA-N
XLogP6.25
TPSA212.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.07
LogP ≤ 56.25
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-(1,2-oxazole-5-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-(1,2-oxazole-5-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-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 86636176) 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-(1,2-oxazole-5-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-(1,2-oxazole-5-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-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is O=C(CC1CCN(C(=O)c2ccno2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.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-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QAAAUWLOHKQEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN8O3.2C2HF3O2/c29-22-16-31-28-34-21-11-18(14-30-15-21)1-2-19-13-20(33-26(22)36-28)3-4-23(19)35-25(38)12-17-6-9-37(10-7-17)27(39)24-5-8-32-40-24;2*3-2(4,5)1(6)7/h3-5,8,11,13-17H,1-2,6-7,9-10,12H2,(H,35,38)(H2,31,33,34,36);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-(1,2-oxazole-5-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-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 787.07 g/mol, XLogP of 6.25, 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-(1,2-oxazole-5-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).