4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid

C25H28F3N3O3 — CID 57467497

IUPAC4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid
SMILESN#CN/C(=N\C1C2CC3CC1CC(C(=O)O)(C3)C2)C1(OCc2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C25H28F3N3O3/c26-25(27,28)19-4-2-15(3-5-19)13-34-24(6-1-7-24)21(30-14-29)31-20-17-8-16-9-18(20)12-23(10-16,11-17)22(32)33/h2-5,16-18,20H,1,6-13H2,(H,30,31)(H,32,33)
InChIKeyPVWRRIPROHHWNB-UHFFFAOYSA-N
MW475.51 g/mol
LogP4.89
Rot. Bonds6

About 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid

4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid (PubChem CID 57467497) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid
PubChem CID57467497
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid
SMILESN#CN/C(=N\C1C2CC3CC1CC(C(=O)O)(C3)C2)C1(OCc2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C25H28F3N3O3/c26-25(27,28)19-4-2-15(3-5-19)13-34-24(6-1-7-24)21(30-14-29)31-20-17-8-16-9-18(20)12-23(10-16,11-17)22(32)33/h2-5,16-18,20H,1,6-13H2,(H,30,31)(H,32,33)
InChIKeyPVWRRIPROHHWNB-UHFFFAOYSA-N
XLogP4.89
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[[1-(Cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]-3-deuterioadamantane-1-carboxamide
CID 49785401
4-[[1-(Cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]-3-deuterioadamantane-1-carboxamide
CID 49785402
4-[[1-(Cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide
CID 75293332
4-[[1-(Cyanoamino)-2-[(4-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide
CID 87440561
4-[[1-(Cyanoamino)-2-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide
CID 87440616
4-[[1-(Cyanoamino)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87440623
4-[[1-(Cyanoamino)-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87440626
4-[[(Cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxamide
CID 87440641
4-[[1-(Cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid
CID 87440691
4-[[1-(Cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid
CID 87440710
4-[[1-(Cyanoamino)-2-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide
CID 87440713
4-[[1-(Cyanoamino)-2-[(2,3-difluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide
CID 87440740

Frequently Asked Questions

What is the IUPAC name of 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid (CID 57467497) is 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid is N#CN/C(=N\C1C2CC3CC1CC(C(=O)O)(C3)C2)C1(OCc2ccc(C(F)(F)F)cc2)CCC1.
What is the InChIKey of 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is PVWRRIPROHHWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c26-25(27,28)19-4-2-15(3-5-19)13-34-24(6-1-7-24)21(30-14-29)31-20-17-8-16-9-18(20)12-23(10-16,11-17)22(32)33/h2-5,16-18,20H,1,6-13H2,(H,30,31)(H,32,33).
What are the key properties of 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid?
4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 475.51 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 57467497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).