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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde

C32H31ClF3N7O4 — CID 159870901

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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCc1noc(C)c1C(=O)N1CCC(C(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=CC(F)(F)F
InChIInChI=1S/C30H30ClN7O3.C2HF3O/c1-17-26(18(2)41-37-17)29(40)38-12-10-20(11-13-38)28(39)35-25-9-8-23-15-21(25)7-6-19-4-3-5-22(14-19)34-30-32-16-24(31)27(33-23)36-30;3-2(4,5)1-6/h3-5,8-9,14-16,20H,6-7,10-13H2,1-2H3,(H,35,39)(H2,32,33,34,36);1H
InChIKeyNSIDAXXSDGIWJH-UHFFFAOYSA-N
MW670.09 g/mol
LogP6.56
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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde

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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 159870901) has the molecular formula C32H31ClF3N7O4 and a molecular weight of 670.09 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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde.

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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde
PubChem CID159870901
Molecular FormulaC32H31ClF3N7O4
Molecular Weight670.09 g/mol
Exact Mass669.21
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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCc1noc(C)c1C(=O)N1CCC(C(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=CC(F)(F)F
InChIInChI=1S/C30H30ClN7O3.C2HF3O/c1-17-26(18(2)41-37-17)29(40)38-12-10-20(11-13-38)28(39)35-25-9-8-23-15-21(25)7-6-19-4-3-5-22(14-19)34-30-32-16-24(31)27(33-23)36-30;3-2(4,5)1-6/h3-5,8-9,14-16,20H,6-7,10-13H2,1-2H3,(H,35,39)(H2,32,33,34,36);1H
InChIKeyNSIDAXXSDGIWJH-UHFFFAOYSA-N
XLogP6.56
TPSA142.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.09
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde 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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde?
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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde (CID 159870901) 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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde.
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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde?
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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde is Cc1noc(C)c1C(=O)N1CCC(C(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=CC(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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is NSIDAXXSDGIWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O3.C2HF3O/c1-17-26(18(2)41-37-17)29(40)38-12-10-20(11-13-38)28(39)35-25-9-8-23-15-21(25)7-6-19-4-3-5-22(14-19)34-30-32-16-24(31)27(33-23)36-30;3-2(4,5)1-6/h3-5,8-9,14-16,20H,6-7,10-13H2,1-2H3,(H,35,39)(H2,32,33,34,36);1H.
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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde?
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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 670.09 g/mol, XLogP of 6.56, 3 rotatable bonds, 3 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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159870901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).