1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H27F6N7O5 — CID 154896446

IUPAC1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(NC(=O)c1cn(C2CCC(N)CC2)nn1)c1ncc(C)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N7O.2C2HF3O2/c1-3-13(15-18-8-10(2)19-15)20-16(24)14-9-23(22-21-14)12-6-4-11(17)5-7-12;2*3-2(4,5)1(6)7/h8-9,11-13H,3-7,17H2,1-2H3,(H,18,19)(H,20,24);2*(H,6,7)
InChIKeySTTOWDAFUBEONH-UHFFFAOYSA-N
MW559.47 g/mol
LogP2.90
Rot. Bonds5

About 1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154896446) has the molecular formula C20H27F6N7O5 and a molecular weight of 559.47 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID154896446
Molecular FormulaC20H27F6N7O5
Molecular Weight559.47 g/mol
Exact Mass559.20
IUPAC Name1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(NC(=O)c1cn(C2CCC(N)CC2)nn1)c1ncc(C)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N7O.2C2HF3O2/c1-3-13(15-18-8-10(2)19-15)20-16(24)14-9-23(22-21-14)12-6-4-11(17)5-7-12;2*3-2(4,5)1(6)7/h8-9,11-13H,3-7,17H2,1-2H3,(H,18,19)(H,20,24);2*(H,6,7)
InChIKeySTTOWDAFUBEONH-UHFFFAOYSA-N
XLogP2.90
TPSA189.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2S)-1-amino-5-[(1-amino-2-fluoroethylidene)amino]-1-oxopentan-2-yl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 54756932
1-[(2-methyl-1H-imidazol-4-yl)carbonyl]-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine
CID 31134760
1H-imidazol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 118746276
5-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-ethyl-1H-imidazole-2-carboxamide
CID 147438080
[1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154889330
1-(4-aminocyclohexyl)-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154895037
1-(4-aminocyclohexyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154895465
4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154924581
(2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 70851681
1-(cyclohexylmethyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]triazole-4-carboxamide
CID 31042658
N-isobutyl-1-{1-[(4-methyl-1H-imidazol-2-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
CID 56717885
1-cycloheptyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
CID 56913352

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 154896446) is 1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCC(NC(=O)c1cn(C2CCC(N)CC2)nn1)c1ncc(C)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is STTOWDAFUBEONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O.2C2HF3O2/c1-3-13(15-18-8-10(2)19-15)20-16(24)14-9-23(22-21-14)12-6-4-11(17)5-7-12;2*3-2(4,5)1(6)7/h8-9,11-13H,3-7,17H2,1-2H3,(H,18,19)(H,20,24);2*(H,6,7).
What are the key properties of 1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-N-[1-(5-methyl-1H-imidazol-2-yl)propyl]triazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154896446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).