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

C25H29F3N4O2 — CID 87440641

IUPAC4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxamide
SMILESN#CN/C(=N\C1C2CC3CC1CC(C(N)=O)(C3)C2)C1(OCc2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C25H29F3N4O2/c26-25(27,28)19-4-2-15(3-5-19)13-34-24(6-1-7-24)22(31-14-29)32-20-17-8-16-9-18(20)12-23(10-16,11-17)21(30)33/h2-5,16-18,20H,1,6-13H2,(H2,30,33)(H,31,32)
InChIKeyQILSBHKSCYRTNZ-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.29
Rot. Bonds6

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

4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxamide (PubChem CID 87440641) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxamide
PubChem CID87440641
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxamide
SMILESN#CN/C(=N\C1C2CC3CC1CC(C(N)=O)(C3)C2)C1(OCc2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C25H29F3N4O2/c26-25(27,28)19-4-2-15(3-5-19)13-34-24(6-1-7-24)22(31-14-29)32-20-17-8-16-9-18(20)12-23(10-16,11-17)21(30)33/h2-5,16-18,20H,1,6-13H2,(H2,30,33)(H,31,32)
InChIKeyQILSBHKSCYRTNZ-UHFFFAOYSA-N
XLogP4.29
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxamide (CID 87440641) is 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxamide is N#CN/C(=N\C1C2CC3CC1CC(C(N)=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-carboxamide?
The InChIKey is QILSBHKSCYRTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c26-25(27,28)19-4-2-15(3-5-19)13-34-24(6-1-7-24)22(31-14-29)32-20-17-8-16-9-18(20)12-23(10-16,11-17)21(30)33/h2-5,16-18,20H,1,6-13H2,(H2,30,33)(H,31,32).
What are the key properties of 4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxamide?
4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxamide has a molecular weight of 474.53 g/mol, XLogP of 4.29, 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-carboxamide is sourced from PubChem (CID 87440641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).