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)oxy]ethyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C34H34ClF6N7O7 — CID 86636349

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)oxy]ethyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1occc1NC(=O)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32ClN7O3.2C2HF3O2/c1-19-26(9-13-40-19)36-30(39)38-10-6-20(7-11-38)8-12-41-27-5-4-23-15-22(27)3-2-21-14-24(17-32-16-21)35-29-33-18-25(31)28(34-23)37-29;2*3-2(4,5)1(6)7/h4-5,9,13-18,20H,2-3,6-8,10-12H2,1H3,(H,36,39)(H2,33,34,35,37);2*(H,6,7)
InChIKeyVGLYJLOYONRUQV-UHFFFAOYSA-N
MW802.13 g/mol
LogP7.99
Rot. Bonds5

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)oxy]ethyl]-N-(2-methylfuran-3-yl)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)oxy]ethyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636349) has the molecular formula C34H34ClF6N7O7 and a molecular weight of 802.13 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)oxy]ethyl]-N-(2-methylfuran-3-yl)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)oxy]ethyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636349
Molecular FormulaC34H34ClF6N7O7
Molecular Weight802.13 g/mol
Exact Mass801.21
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)oxy]ethyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1occc1NC(=O)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32ClN7O3.2C2HF3O2/c1-19-26(9-13-40-19)36-30(39)38-10-6-20(7-11-38)8-12-41-27-5-4-23-15-22(27)3-2-21-14-24(17-32-16-21)35-29-33-18-25(31)28(34-23)37-29;2*3-2(4,5)1(6)7/h4-5,9,13-18,20H,2-3,6-8,10-12H2,1H3,(H,36,39)(H2,33,34,35,37);2*(H,6,7)
InChIKeyVGLYJLOYONRUQV-UHFFFAOYSA-N
XLogP7.99
TPSA192.04 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.13
LogP ≤ 57.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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)oxy]ethyl]-N-(2-methylfuran-3-yl)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)oxy]ethyl]-N-(2-methylfuran-3-yl)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)oxy]ethyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86636349) 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)oxy]ethyl]-N-(2-methylfuran-3-yl)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)oxy]ethyl]-N-(2-methylfuran-3-yl)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)oxy]ethyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1occc1NC(=O)N1CCC(CCOc2ccc3cc2CCc2cncc(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)oxy]ethyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VGLYJLOYONRUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN7O3.2C2HF3O2/c1-19-26(9-13-40-19)36-30(39)38-10-6-20(7-11-38)8-12-41-27-5-4-23-15-22(27)3-2-21-14-24(17-32-16-21)35-29-33-18-25(31)28(34-23)37-29;2*3-2(4,5)1(6)7/h4-5,9,13-18,20H,2-3,6-8,10-12H2,1H3,(H,36,39)(H2,33,34,35,37);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)oxy]ethyl]-N-(2-methylfuran-3-yl)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)oxy]ethyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 802.13 g/mol, XLogP of 7.99, 5 rotatable bonds, 5 hydrogen bond donors, and 10 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)oxy]ethyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).