(1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate

C22H23F3N2O2 — CID 155643791

IUPAC(1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate
SMILESC=C=CC1(OC(=O)c2c(C(F)(F)F)ncn2[C@H](C)c2ccccc2)CCCCC1
InChIInChI=1S/C22H23F3N2O2/c1-3-12-21(13-8-5-9-14-21)29-20(28)18-19(22(23,24)25)26-15-27(18)16(2)17-10-6-4-7-11-17/h4,6-7,10-12,15-16H,1,5,8-9,13-14H2,2H3/t16-/m1/s1
InChIKeyNPTKIIJAMKHZRW-MRXNPFEDSA-N
MW404.43 g/mol
LogP5.71
Rot. Bonds5

About (1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate

(1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate (PubChem CID 155643791) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is (1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name(1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate
PubChem CID155643791
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name(1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate
SMILESC=C=CC1(OC(=O)c2c(C(F)(F)F)ncn2[C@H](C)c2ccccc2)CCCCC1
InChIInChI=1S/C22H23F3N2O2/c1-3-12-21(13-8-5-9-14-21)29-20(28)18-19(22(23,24)25)26-15-27(18)16(2)17-10-6-4-7-11-17/h4,6-7,10-12,15-16H,1,5,8-9,13-14H2,2H3/t16-/m1/s1
InChIKeyNPTKIIJAMKHZRW-MRXNPFEDSA-N
XLogP5.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate with MolForge

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Related Compounds

(1-ethenylcyclohexyl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325774
(1-ethenylcyclopentyl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139383408
(4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325866
S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate
CID 155643820
(1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325616
(3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325800
2-methylhex-5-en-3-yn-2-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325933
2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325615
(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325686
2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325868
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2-[1-(methoxymethyl)cyclobutyl]ethanone
CID 167321518
hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325679

Frequently Asked Questions

What is the IUPAC name of (1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate?
The IUPAC name of (1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate (CID 155643791) is (1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate.
What is the SMILES notation for (1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate?
The canonical SMILES for (1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate is C=C=CC1(OC(=O)c2c(C(F)(F)F)ncn2[C@H](C)c2ccccc2)CCCCC1.
What is the InChIKey of (1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate?
The InChIKey is NPTKIIJAMKHZRW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-3-12-21(13-8-5-9-14-21)29-20(28)18-19(22(23,24)25)26-15-27(18)16(2)17-10-6-4-7-11-17/h4,6-7,10-12,15-16H,1,5,8-9,13-14H2,2H3/t16-/m1/s1.
What are the key properties of (1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate?
(1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate is sourced from PubChem (CID 155643791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).