N-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide

C20H24F3N3O3 — CID 129112966

IUPACN-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
SMILESCC(C)CCn1c(C(=O)N(C=O)CCCO)cnc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N3O3/c1-14(2)7-9-26-17(19(29)25(13-28)8-4-10-27)12-24-18(26)15-5-3-6-16(11-15)20(21,22)23/h3,5-6,11-14,27H,4,7-10H2,1-2H3
InChIKeyKXGPHPJNAANXNY-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.60
Rot. Bonds9

About N-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide

N-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide (PubChem CID 129112966) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is N-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
PubChem CID129112966
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC NameN-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
SMILESCC(C)CCn1c(C(=O)N(C=O)CCCO)cnc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N3O3/c1-14(2)7-9-26-17(19(29)25(13-28)8-4-10-27)12-24-18(26)15-5-3-6-16(11-15)20(21,22)23/h3,5-6,11-14,27H,4,7-10H2,1-2H3
InChIKeyKXGPHPJNAANXNY-UHFFFAOYSA-N
XLogP3.60
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide?
The IUPAC name of N-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide (CID 129112966) is N-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for N-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide?
The canonical SMILES for N-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide is CC(C)CCn1c(C(=O)N(C=O)CCCO)cnc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide?
The InChIKey is KXGPHPJNAANXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c1-14(2)7-9-26-17(19(29)25(13-28)8-4-10-27)12-24-18(26)15-5-3-6-16(11-15)20(21,22)23/h3,5-6,11-14,27H,4,7-10H2,1-2H3.
What are the key properties of N-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide?
N-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide has a molecular weight of 411.42 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 129112966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).