4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C36H35ClF6N8O6 — CID 86636199

IUPAC4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(NC(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H33ClN8O2.2C2HF3O2/c1-20-3-2-4-24(13-20)38-32(43)41-11-9-21(10-12-41)15-29(42)39-28-8-7-25-16-23(28)6-5-22-14-26(18-34-17-22)37-31-35-19-27(33)30(36-25)40-31;2*3-2(4,5)1(6)7/h2-4,7-8,13-14,16-19,21H,5-6,9-12,15H2,1H3,(H,38,43)(H,39,42)(H2,35,36,37,40);2*(H,6,7)
InChIKeyJIVWKVVHPXQHOB-UHFFFAOYSA-N
MW825.17 g/mol
LogP7.96
Rot. Bonds4

About 4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636199) has the molecular formula C36H35ClF6N8O6 and a molecular weight of 825.17 g/mol. Its IUPAC name is 4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636199
Molecular FormulaC36H35ClF6N8O6
Molecular Weight825.17 g/mol
Exact Mass824.23
IUPAC Name4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(NC(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H33ClN8O2.2C2HF3O2/c1-20-3-2-4-24(13-20)38-32(43)41-11-9-21(10-12-41)15-29(42)39-28-8-7-25-16-23(28)6-5-22-14-26(18-34-17-22)37-31-35-19-27(33)30(36-25)40-31;2*3-2(4,5)1(6)7/h2-4,7-8,13-14,16-19,21H,5-6,9-12,15H2,1H3,(H,38,43)(H,39,42)(H2,35,36,37,40);2*(H,6,7)
InChIKeyJIVWKVVHPXQHOB-UHFFFAOYSA-N
XLogP7.96
TPSA198.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.17
LogP ≤ 57.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86636199) is 4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(NC(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JIVWKVVHPXQHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O2.2C2HF3O2/c1-20-3-2-4-24(13-20)38-32(43)41-11-9-21(10-12-41)15-29(42)39-28-8-7-25-16-23(28)6-5-22-14-26(18-34-17-22)37-31-35-19-27(33)30(36-25)40-31;2*3-2(4,5)1(6)7/h2-4,7-8,13-14,16-19,21H,5-6,9-12,15H2,1H3,(H,38,43)(H,39,42)(H2,35,36,37,40);2*(H,6,7).
What are the key properties of 4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 825.17 g/mol, XLogP of 7.96, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(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)amino]-2-oxoethyl]-N-(3-methylphenyl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).