4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide

C24H29F3N4O3 — CID 87440863

IUPAC4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(OCc1ccc(OC(F)(F)F)cc1)/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N
InChIInChI=1S/C24H29F3N4O3/c1-22(2,33-12-14-3-5-18(6-4-14)34-24(25,26)27)21(30-13-28)31-19-16-7-15-8-17(19)11-23(9-15,10-16)20(29)32/h3-6,15-17,19H,7-12H2,1-2H3,(H2,29,32)(H,30,31)
InChIKeyPWFARIMQNDHHLL-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.03
Rot. Bonds7

About 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide

4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide (PubChem CID 87440863) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide
PubChem CID87440863
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(OCc1ccc(OC(F)(F)F)cc1)/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N
InChIInChI=1S/C24H29F3N4O3/c1-22(2,33-12-14-3-5-18(6-4-14)34-24(25,26)27)21(30-13-28)31-19-16-7-15-8-17(19)11-23(9-15,10-16)20(29)32/h3-6,15-17,19H,7-12H2,1-2H3,(H2,29,32)(H,30,31)
InChIKeyPWFARIMQNDHHLL-UHFFFAOYSA-N
XLogP4.03
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide (CID 87440863) is 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide is CC(C)(OCc1ccc(OC(F)(F)F)cc1)/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide?
The InChIKey is PWFARIMQNDHHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-22(2,33-12-14-3-5-18(6-4-14)34-24(25,26)27)21(30-13-28)31-19-16-7-15-8-17(19)11-23(9-15,10-16)20(29)32/h3-6,15-17,19H,7-12H2,1-2H3,(H2,29,32)(H,30,31).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide?
4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 87440863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).