5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C27H32F3N9O3 — CID 24758147

IUPAC5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCn1nnc(Cc2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N9O.C2HF3O2/c1-25(2)9-7-18(8-10-25)20-13-17(14-22-30-32-34(31-22)12-11-33(3)4)5-6-21(20)29-24(35)23-27-16-19(15-26)28-23;3-2(4,5)1(6)7/h5-7,13,16H,8-12,14H2,1-4H3,(H,27,28)(H,29,35);(H,6,7)
InChIKeyATSGAMRAILUIMJ-UHFFFAOYSA-N
MW587.61 g/mol
LogP3.90
Rot. Bonds8

About 5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 24758147) has the molecular formula C27H32F3N9O3 and a molecular weight of 587.61 g/mol. Its IUPAC name is 5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID24758147
Molecular FormulaC27H32F3N9O3
Molecular Weight587.61 g/mol
Exact Mass587.26
IUPAC Name5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCn1nnc(Cc2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N9O.C2HF3O2/c1-25(2)9-7-18(8-10-25)20-13-17(14-22-30-32-34(31-22)12-11-33(3)4)5-6-21(20)29-24(35)23-27-16-19(15-26)28-23;3-2(4,5)1(6)7/h5-7,13,16H,8-12,14H2,1-4H3,(H,27,28)(H,29,35);(H,6,7)
InChIKeyATSGAMRAILUIMJ-UHFFFAOYSA-N
XLogP3.90
TPSA165.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.61
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 58994327
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1H-imidazole-2-carboxamide;hydrochloride
CID 24875221
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 86616012
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24875223
S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate
CID 89329861
5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 166734385
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24874887
ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate
CID 58994583
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 68966823
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 144570247
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 134172156
N-[4-(6-amino-3-pyridinyl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 24759169

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 24758147) is 5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CCn1nnc(Cc2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ATSGAMRAILUIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O.C2HF3O2/c1-25(2)9-7-18(8-10-25)20-13-17(14-22-30-32-34(31-22)12-11-33(3)4)5-6-21(20)29-24(35)23-27-16-19(15-26)28-23;3-2(4,5)1(6)7/h5-7,13,16H,8-12,14H2,1-4H3,(H,27,28)(H,29,35);(H,6,7).
What are the key properties of 5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.61 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-[[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24758147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).