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

C30H38F3N5O5 — CID 16755740

IUPAC5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H37N5O3.C2HF3O2/c1-27(2)9-7-20(8-10-27)23-17-21(28(11-14-35-15-12-28)36-16-13-33(3)4)5-6-24(23)32-26(34)25-30-19-22(18-29)31-25;3-2(4,5)1(6)7/h5-7,17,19H,8-16H2,1-4H3,(H,30,31)(H,32,34);(H,6,7)
InChIKeyYKDLOOUBYFWJMZ-UHFFFAOYSA-N
MW605.66 g/mol
LogP5.34
Rot. Bonds8

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

5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 16755740) has the molecular formula C30H38F3N5O5 and a molecular weight of 605.66 g/mol. Its IUPAC name is 5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID16755740
Molecular FormulaC30H38F3N5O5
Molecular Weight605.66 g/mol
Exact Mass605.28
IUPAC Name5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H37N5O3.C2HF3O2/c1-27(2)9-7-20(8-10-27)23-17-21(28(11-14-35-15-12-28)36-16-13-33(3)4)5-6-24(23)32-26(34)25-30-19-22(18-29)31-25;3-2(4,5)1(6)7/h5-7,17,19H,8-16H2,1-4H3,(H,30,31)(H,32,34);(H,6,7)
InChIKeyYKDLOOUBYFWJMZ-UHFFFAOYSA-N
XLogP5.34
TPSA140.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 16755735
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide
CID 24874885
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxyethyl)phenyl]-1H-imidazole-2-carboxamide
CID 24758274
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(1-hydroxy-1-methyl-ethyl)phenyl]-amide
CID 24759282
4-Cyano-1H-imidazole-2-carboxylic acid {2-(4,4-dimethyl-cyclohex-1-enyl)-4-[1-methyl-1-(2-morpholin-4-yl-ethoxy)-ethyl]-phenyl}-amide
CID 24875263
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24875264
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide
CID 58994325
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide
CID 16755727
5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 16755741
5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 24874601
4-[4-[(4-Cyano-1H-imidazole-2-carbonyl)-amino]-3-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-tetrahydro-pyran-4-carboxylic acid
CID 24874685
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-hydroxymethyl-tetrahydro-pyran-4-yl)-phenyl]-amide
CID 24874731

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 16755740) is 5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-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-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CCOC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YKDLOOUBYFWJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3.C2HF3O2/c1-27(2)9-7-20(8-10-27)23-17-21(28(11-14-35-15-12-28)36-16-13-33(3)4)5-6-24(23)32-26(34)25-30-19-22(18-29)31-25;3-2(4,5)1(6)7/h5-7,17,19H,8-16H2,1-4H3,(H,30,31)(H,32,34);(H,6,7).
What are the key properties of 5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 605.66 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16755740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).