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)-2-(1-propanoylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetaldehyde

C30H32ClF3N6O3 — CID 158365044

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)-2-(1-propanoylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetaldehyde
SMILESCCC(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=CC(F)(F)F
InChIInChI=1S/C28H31ClN6O2.C2HF3O/c1-2-26(37)35-12-10-19(11-13-35)15-25(36)33-24-9-8-22-16-20(24)7-6-18-4-3-5-21(14-18)32-28-30-17-23(29)27(31-22)34-28;3-2(4,5)1-6/h3-5,8-9,14,16-17,19H,2,6-7,10-13,15H2,1H3,(H,33,36)(H2,30,31,32,34);1H
InChIKeyGTXVLRUWPZDJQY-UHFFFAOYSA-N
MW617.07 g/mol
LogP6.44
Rot. Bonds4

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)-2-(1-propanoylpiperidin-4-yl)acetamide;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)-2-(1-propanoylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetaldehyde (PubChem CID 158365044) has the molecular formula C30H32ClF3N6O3 and a molecular weight of 617.07 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)-2-(1-propanoylpiperidin-4-yl)acetamide;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)-2-(1-propanoylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetaldehyde
PubChem CID158365044
Molecular FormulaC30H32ClF3N6O3
Molecular Weight617.07 g/mol
Exact Mass616.22
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)-2-(1-propanoylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetaldehyde
SMILESCCC(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=CC(F)(F)F
InChIInChI=1S/C28H31ClN6O2.C2HF3O/c1-2-26(37)35-12-10-19(11-13-35)15-25(36)33-24-9-8-22-16-20(24)7-6-18-4-3-5-21(14-18)32-28-30-17-23(29)27(31-22)34-28;3-2(4,5)1-6/h3-5,8-9,14,16-17,19H,2,6-7,10-13,15H2,1H3,(H,33,36)(H2,30,31,32,34);1H
InChIKeyGTXVLRUWPZDJQY-UHFFFAOYSA-N
XLogP6.44
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.07
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-2-(1-propanoylpiperidin-4-yl)acetamide;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)-2-(1-propanoylpiperidin-4-yl)acetamide;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)-2-(1-propanoylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetaldehyde (CID 158365044) 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)-2-(1-propanoylpiperidin-4-yl)acetamide;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)-2-(1-propanoylpiperidin-4-yl)acetamide;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)-2-(1-propanoylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetaldehyde is CCC(=O)N1CCC(CC(=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)-2-(1-propanoylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is GTXVLRUWPZDJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2.C2HF3O/c1-2-26(37)35-12-10-19(11-13-35)15-25(36)33-24-9-8-22-16-20(24)7-6-18-4-3-5-21(14-18)32-28-30-17-23(29)27(31-22)34-28;3-2(4,5)1-6/h3-5,8-9,14,16-17,19H,2,6-7,10-13,15H2,1H3,(H,33,36)(H2,30,31,32,34);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)-2-(1-propanoylpiperidin-4-yl)acetamide;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)-2-(1-propanoylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 617.07 g/mol, XLogP of 6.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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)-2-(1-propanoylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158365044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).