N-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide

C18H27F3N2O — CID 166908960

IUPACN-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide
SMILESNC1CCC(NC(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)CC1
InChIInChI=1S/C18H27F3N2O/c19-18(20,21)17-8-11-5-12(9-17)7-16(6-11,10-17)15(24)23-14-3-1-13(22)2-4-14/h11-14H,1-10,22H2,(H,23,24)
InChIKeyALDHREQFELWSBR-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.52
Rot. Bonds2

About N-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide

N-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide (PubChem CID 166908960) has the molecular formula C18H27F3N2O and a molecular weight of 344.42 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide
PubChem CID166908960
Molecular FormulaC18H27F3N2O
Molecular Weight344.42 g/mol
Exact Mass344.21
IUPAC NameN-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide
SMILESNC1CCC(NC(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)CC1
InChIInChI=1S/C18H27F3N2O/c19-18(20,21)17-8-11-5-12(9-17)7-16(6-11,10-17)15(24)23-14-3-1-13(22)2-4-14/h11-14H,1-10,22H2,(H,23,24)
InChIKeyALDHREQFELWSBR-UHFFFAOYSA-N
XLogP3.52
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide (CID 166908960) is N-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide is NC1CCC(NC(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide?
The InChIKey is ALDHREQFELWSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O/c19-18(20,21)17-8-11-5-12(9-17)7-16(6-11,10-17)15(24)23-14-3-1-13(22)2-4-14/h11-14H,1-10,22H2,(H,23,24).
What are the key properties of N-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide?
N-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-(trifluoromethyl)adamantane-1-carboxamide is sourced from PubChem (CID 166908960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).