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-(phenylcarbamoylamino)acetamide;2,2,2-trifluoroacetic acid

C29H25ClF3N7O4 — CID 69016001

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-(phenylcarbamoylamino)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CNC(=O)Nc1ccccc1)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C27H24ClN7O2.C2HF3O2/c28-22-15-29-26-32-20-8-4-5-17(13-20)9-10-18-14-21(31-25(22)35-26)11-12-23(18)34-24(36)16-30-27(37)33-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-8,11-15H,9-10,16H2,(H,34,36)(H2,30,33,37)(H2,29,31,32,35);(H,6,7)
InChIKeyHMVDNTFNUNTANR-UHFFFAOYSA-N
MW628.01 g/mol
LogP6.11
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-(phenylcarbamoylamino)acetamide;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)-2-(phenylcarbamoylamino)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 69016001) has the molecular formula C29H25ClF3N7O4 and a molecular weight of 628.01 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-(phenylcarbamoylamino)acetamide;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)-2-(phenylcarbamoylamino)acetamide;2,2,2-trifluoroacetic acid
PubChem CID69016001
Molecular FormulaC29H25ClF3N7O4
Molecular Weight628.01 g/mol
Exact Mass627.16
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-(phenylcarbamoylamino)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CNC(=O)Nc1ccccc1)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C27H24ClN7O2.C2HF3O2/c28-22-15-29-26-32-20-8-4-5-17(13-20)9-10-18-14-21(31-25(22)35-26)11-12-23(18)34-24(36)16-30-27(37)33-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-8,11-15H,9-10,16H2,(H,34,36)(H2,30,33,37)(H2,29,31,32,35);(H,6,7)
InChIKeyHMVDNTFNUNTANR-UHFFFAOYSA-N
XLogP6.11
TPSA157.37 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.01
LogP ≤ 56.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-(phenylcarbamoylamino)acetamide;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)-2-(phenylcarbamoylamino)acetamide;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)-2-(phenylcarbamoylamino)acetamide;2,2,2-trifluoroacetic acid (CID 69016001) 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-(phenylcarbamoylamino)acetamide;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)-2-(phenylcarbamoylamino)acetamide;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)-2-(phenylcarbamoylamino)acetamide;2,2,2-trifluoroacetic acid is O=C(CNC(=O)Nc1ccccc1)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.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)-2-(phenylcarbamoylamino)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HMVDNTFNUNTANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O2.C2HF3O2/c28-22-15-29-26-32-20-8-4-5-17(13-20)9-10-18-14-21(31-25(22)35-26)11-12-23(18)34-24(36)16-30-27(37)33-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-8,11-15H,9-10,16H2,(H,34,36)(H2,30,33,37)(H2,29,31,32,35);(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)-2-(phenylcarbamoylamino)acetamide;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)-2-(phenylcarbamoylamino)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 628.01 g/mol, XLogP of 6.11, 4 rotatable bonds, 6 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-(phenylcarbamoylamino)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69016001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).