N-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde

C32H31F4N7O4 — CID 158018879

IUPACN-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde
SMILESCc1cc(C(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(F)c(n3)N4)CC2)no1.O=CC(F)(F)F
InChIInChI=1S/C30H30FN7O3.C2HF3O/c1-18-13-26(37-41-18)29(40)38-11-9-20(10-12-38)15-27(39)35-25-8-7-23-16-21(25)6-5-19-3-2-4-22(14-19)34-30-32-17-24(31)28(33-23)36-30;3-2(4,5)1-6/h2-4,7-8,13-14,16-17,20H,5-6,9-12,15H2,1H3,(H,35,39)(H2,32,33,34,36);1H
InChIKeyFFUXHOFKAFLHPJ-UHFFFAOYSA-N
MW653.64 g/mol
LogP6.13
Rot. Bonds4

About N-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde

N-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde (PubChem CID 158018879) has the molecular formula C32H31F4N7O4 and a molecular weight of 653.64 g/mol. Its IUPAC name is N-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde
PubChem CID158018879
Molecular FormulaC32H31F4N7O4
Molecular Weight653.64 g/mol
Exact Mass653.24
IUPAC NameN-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde
SMILESCc1cc(C(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(F)c(n3)N4)CC2)no1.O=CC(F)(F)F
InChIInChI=1S/C30H30FN7O3.C2HF3O/c1-18-13-26(37-41-18)29(40)38-11-9-20(10-12-38)15-27(39)35-25-8-7-23-16-21(25)6-5-19-3-2-4-22(14-19)34-30-32-17-24(31)28(33-23)36-30;3-2(4,5)1-6/h2-4,7-8,13-14,16-17,20H,5-6,9-12,15H2,1H3,(H,35,39)(H2,32,33,34,36);1H
InChIKeyFFUXHOFKAFLHPJ-UHFFFAOYSA-N
XLogP6.13
TPSA142.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.64
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde (CID 158018879) is N-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde is Cc1cc(C(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(F)c(n3)N4)CC2)no1.O=CC(F)(F)F.
What is the InChIKey of N-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is FFUXHOFKAFLHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O3.C2HF3O/c1-18-13-26(37-41-18)29(40)38-11-9-20(10-12-38)15-27(39)35-25-8-7-23-16-21(25)6-5-19-3-2-4-22(14-19)34-30-32-17-24(31)28(33-23)36-30;3-2(4,5)1-6/h2-4,7-8,13-14,16-17,20H,5-6,9-12,15H2,1H3,(H,35,39)(H2,32,33,34,36);1H.
What are the key properties of N-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde?
N-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 653.64 g/mol, XLogP of 6.13, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-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)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]acetamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158018879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).