N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine

C24H23F6N5 — CID 118720086

IUPACN-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine
SMILESFC(F)(F)c1cc(-n2cc(CNC3C4CC5CC(C4)CC3C5)nn2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C24H23F6N5/c25-23(26,27)18-3-1-2-17-19(9-20(24(28,29)30)32-22(17)18)35-11-16(33-34-35)10-31-21-14-5-12-4-13(7-14)8-15(21)6-12/h1-3,9,11-15,21,31H,4-8,10H2
InChIKeyJAUKUAYPRXIRRU-UHFFFAOYSA-N
MW495.47 g/mol
LogP5.77
Rot. Bonds4

About N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine

N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine (PubChem CID 118720086) has the molecular formula C24H23F6N5 and a molecular weight of 495.47 g/mol. Its IUPAC name is N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine.

Molecular Properties

Compound NameN-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine
PubChem CID118720086
Molecular FormulaC24H23F6N5
Molecular Weight495.47 g/mol
Exact Mass495.19
IUPAC NameN-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine
SMILESFC(F)(F)c1cc(-n2cc(CNC3C4CC5CC(C4)CC3C5)nn2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C24H23F6N5/c25-23(26,27)18-3-1-2-17-19(9-20(24(28,29)30)32-22(17)18)35-11-16(33-34-35)10-31-21-14-5-12-4-13(7-14)8-15(21)6-12/h1-3,9,11-15,21,31H,4-8,10H2
InChIKeyJAUKUAYPRXIRRU-UHFFFAOYSA-N
XLogP5.77
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine?
The IUPAC name of N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine (CID 118720086) is N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine.
What is the SMILES notation for N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine?
The canonical SMILES for N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine is FC(F)(F)c1cc(-n2cc(CNC3C4CC5CC(C4)CC3C5)nn2)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine?
The InChIKey is JAUKUAYPRXIRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5/c25-23(26,27)18-3-1-2-17-19(9-20(24(28,29)30)32-22(17)18)35-11-16(33-34-35)10-31-21-14-5-12-4-13(7-14)8-15(21)6-12/h1-3,9,11-15,21,31H,4-8,10H2.
What are the key properties of N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine?
N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine has a molecular weight of 495.47 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]adamantan-2-amine is sourced from PubChem (CID 118720086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).