N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C31H29ClF3N7O5 — CID 69016948

IUPACN-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCC(C(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(Cl)c(n3)N4)CC2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28ClN7O3.C2HF3O2/c1-17-13-25(36-40-17)28(39)37-11-9-19(10-12-37)27(38)34-24-8-7-22-15-20(24)6-5-18-3-2-4-21(14-18)33-29-31-16-23(30)26(32-22)35-29;3-2(4,5)1(6)7/h2-4,7-8,13-16,19H,5-6,9-12H2,1H3,(H,34,38)(H2,31,32,33,35);(H,6,7)
InChIKeyICQIUUOWUULNAP-UHFFFAOYSA-N
MW672.06 g/mol
LogP6.14
Rot. Bonds3

About N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69016948) has the molecular formula C31H29ClF3N7O5 and a molecular weight of 672.06 g/mol. Its IUPAC name is N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69016948
Molecular FormulaC31H29ClF3N7O5
Molecular Weight672.06 g/mol
Exact Mass671.19
IUPAC NameN-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCC(C(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(Cl)c(n3)N4)CC2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28ClN7O3.C2HF3O2/c1-17-13-25(36-40-17)28(39)37-11-9-19(10-12-37)27(38)34-24-8-7-22-15-20(24)6-5-18-3-2-4-21(14-18)33-29-31-16-23(30)26(32-22)35-29;3-2(4,5)1(6)7/h2-4,7-8,13-16,19H,5-6,9-12H2,1H3,(H,34,38)(H2,31,32,33,35);(H,6,7)
InChIKeyICQIUUOWUULNAP-UHFFFAOYSA-N
XLogP6.14
TPSA162.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.06
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 69016948) is N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)N2CCC(C(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(Cl)c(n3)N4)CC2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ICQIUUOWUULNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O3.C2HF3O2/c1-17-13-25(36-40-17)28(39)37-11-9-19(10-12-37)27(38)34-24-8-7-22-15-20(24)6-5-18-3-2-4-21(14-18)33-29-31-16-23(30)26(32-22)35-29;3-2(4,5)1(6)7/h2-4,7-8,13-16,19H,5-6,9-12H2,1H3,(H,34,38)(H2,31,32,33,35);(H,6,7).
What are the key properties of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 672.06 g/mol, XLogP of 6.14, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69016948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).