[4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate

C28H38F3N3O4 — CID 90300825

IUPAC[4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(OC(=O)O)(C3)C2)N1CCCN(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C28H38F3N3O4/c1-26(2,24(35)32-23-19-12-18-13-20(23)17-27(15-18,16-19)38-25(36)37)34-10-4-8-33(9-5-11-34)22-7-3-6-21(14-22)28(29,30)31/h3,6-7,14,18-20,23H,4-5,8-13,15-17H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyPNMZZQJJOIHMPM-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.14
Rot. Bonds5

About [4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate

[4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate (PubChem CID 90300825) has the molecular formula C28H38F3N3O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is [4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
PubChem CID90300825
Molecular FormulaC28H38F3N3O4
Molecular Weight537.62 g/mol
Exact Mass537.28
IUPAC Name[4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(OC(=O)O)(C3)C2)N1CCCN(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C28H38F3N3O4/c1-26(2,24(35)32-23-19-12-18-13-20(23)17-27(15-18,16-19)38-25(36)37)34-10-4-8-33(9-5-11-34)22-7-3-6-21(14-22)28(29,30)31/h3,6-7,14,18-20,23H,4-5,8-13,15-17H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyPNMZZQJJOIHMPM-UHFFFAOYSA-N
XLogP5.14
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
CID 90300878
4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid
CID 69436285
N-[(1S,3R)-5-amino-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 59684653
4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid
CID 25210614
2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 59684667
N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide
CID 59684645
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18592883
N-cyclopentyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 6466202
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 6981925
2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 11190586
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate?
The IUPAC name of [4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate (CID 90300825) is [4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate.
What is the SMILES notation for [4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate?
The canonical SMILES for [4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate is CC(C)(C(=O)NC1C2CC3CC1CC(OC(=O)O)(C3)C2)N1CCCN(c2cccc(C(F)(F)F)c2)CCC1.
What is the InChIKey of [4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate?
The InChIKey is PNMZZQJJOIHMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N3O4/c1-26(2,24(35)32-23-19-12-18-13-20(23)17-27(15-18,16-19)38-25(36)37)34-10-4-8-33(9-5-11-34)22-7-3-6-21(14-22)28(29,30)31/h3,6-7,14,18-20,23H,4-5,8-13,15-17H2,1-2H3,(H,32,35)(H,36,37).
What are the key properties of [4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate?
[4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate has a molecular weight of 537.62 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate is sourced from PubChem (CID 90300825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).