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-propan-2-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C32H35ClF6N8O6 — CID 86636163

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-propan-2-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)NC(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33ClN8O2.2C2HF3O2/c1-17(2)32-28(39)37-9-7-18(8-10-37)12-25(38)35-24-6-5-21-13-20(24)4-3-19-11-22(15-30-14-19)34-27-31-16-23(29)26(33-21)36-27;2*3-2(4,5)1(6)7/h5-6,11,13-18H,3-4,7-10,12H2,1-2H3,(H,32,39)(H,35,38)(H2,31,33,34,36);2*(H,6,7)
InChIKeyUSNXVGSPTXPAOK-UHFFFAOYSA-N
MW777.12 g/mol
LogP6.54
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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636163) has the molecular formula C32H35ClF6N8O6 and a molecular weight of 777.12 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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636163
Molecular FormulaC32H35ClF6N8O6
Molecular Weight777.12 g/mol
Exact Mass776.23
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-propan-2-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)NC(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33ClN8O2.2C2HF3O2/c1-17(2)32-28(39)37-9-7-18(8-10-37)12-25(38)35-24-6-5-21-13-20(24)4-3-19-11-22(15-30-14-19)34-27-31-16-23(29)26(33-21)36-27;2*3-2(4,5)1(6)7/h5-6,11,13-18H,3-4,7-10,12H2,1-2H3,(H,32,39)(H,35,38)(H2,31,33,34,36);2*(H,6,7)
InChIKeyUSNXVGSPTXPAOK-UHFFFAOYSA-N
XLogP6.54
TPSA198.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.12
LogP ≤ 56.54
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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86636163) 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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(C)NC(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.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-propan-2-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is USNXVGSPTXPAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O2.2C2HF3O2/c1-17(2)32-28(39)37-9-7-18(8-10-37)12-25(38)35-24-6-5-21-13-20(24)4-3-19-11-22(15-30-14-19)34-27-31-16-23(29)26(33-21)36-27;2*3-2(4,5)1(6)7/h5-6,11,13-18H,3-4,7-10,12H2,1-2H3,(H,32,39)(H,35,38)(H2,31,33,34,36);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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 777.12 g/mol, XLogP of 6.54, 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-propan-2-ylpiperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).