N-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide

C27H33F3N4O2 — CID 74834871

IUPACN-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
SMILESCC(C)(C)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO
InChIInChI=1S/C27H33F3N4O2/c1-27(2,3)25(34(24(36)17-35)12-11-20(31)14-28)26-32-23(21-13-19(29)9-10-22(21)30)16-33(26)15-18-7-5-4-6-8-18/h4-10,13,16,20,25,35H,11-12,14-15,17,31H2,1-3H3
InChIKeyYNIGIJNKAURBRK-UHFFFAOYSA-N
MW502.58 g/mol
LogP4.47
Rot. Bonds10

About N-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide

N-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide (PubChem CID 74834871) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
PubChem CID74834871
Molecular FormulaC27H33F3N4O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC NameN-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
SMILESCC(C)(C)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO
InChIInChI=1S/C27H33F3N4O2/c1-27(2,3)25(34(24(36)17-35)12-11-20(31)14-28)26-32-23(21-13-19(29)9-10-22(21)30)16-33(26)15-18-7-5-4-6-8-18/h4-10,13,16,20,25,35H,11-12,14-15,17,31H2,1-3H3
InChIKeyYNIGIJNKAURBRK-UHFFFAOYSA-N
XLogP4.47
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
The IUPAC name of N-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide (CID 74834871) is N-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide.
What is the SMILES notation for N-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
The canonical SMILES for N-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide is CC(C)(C)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO.
What is the InChIKey of N-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
The InChIKey is YNIGIJNKAURBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-27(2,3)25(34(24(36)17-35)12-11-20(31)14-28)26-32-23(21-13-19(29)9-10-22(21)30)16-33(26)15-18-7-5-4-6-8-18/h4-10,13,16,20,25,35H,11-12,14-15,17,31H2,1-3H3.
What are the key properties of N-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
N-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide has a molecular weight of 502.58 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorobutyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide is sourced from PubChem (CID 74834871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).