(2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide

C23H30F3N5 — CID 155353167

IUPAC(2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCC3CCCCC3)c(C(F)(F)F)c2)=NC1
InChIInChI=1S/C23H30F3N5/c24-23(25,26)18-13-17(11-10-16(18)9-8-15-5-2-1-3-6-15)21-29-14-19(30-21)20-7-4-12-31(20)22(27)28/h10-11,13,15,20H,1-9,12,14H2,(H3,27,28)/t20-/m0/s1
InChIKeyHCOSJIDUVIOQMX-FQEVSTJZSA-N
MW433.52 g/mol
LogP4.78
Rot. Bonds5

About (2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide

(2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 155353167) has the molecular formula C23H30F3N5 and a molecular weight of 433.52 g/mol. Its IUPAC name is (2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID155353167
Molecular FormulaC23H30F3N5
Molecular Weight433.52 g/mol
Exact Mass433.25
IUPAC Name(2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCC3CCCCC3)c(C(F)(F)F)c2)=NC1
InChIInChI=1S/C23H30F3N5/c24-23(25,26)18-13-17(11-10-16(18)9-8-15-5-2-1-3-6-15)21-29-14-19(30-21)20-7-4-12-31(20)22(27)28/h10-11,13,15,20H,1-9,12,14H2,(H3,27,28)/t20-/m0/s1
InChIKeyHCOSJIDUVIOQMX-FQEVSTJZSA-N
XLogP4.78
TPSA77.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide (CID 155353167) is (2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCC3CCCCC3)c(C(F)(F)F)c2)=NC1.
What is the InChIKey of (2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is HCOSJIDUVIOQMX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30F3N5/c24-23(25,26)18-13-17(11-10-16(18)9-8-15-5-2-1-3-6-15)21-29-14-19(30-21)20-7-4-12-31(20)22(27)28/h10-11,13,15,20H,1-9,12,14H2,(H3,27,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide?
(2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 433.52 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 155353167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).