N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide

C28H35F3N4O2 — CID 67014633

IUPACN-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N(CCC(N)CF)[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C28H35F3N4O2/c1-28(2,3)26(35(25(36)18-37-4)12-11-23(32)15-29)27-33-24(20-8-6-10-22(31)14-20)17-34(27)16-19-7-5-9-21(30)13-19/h5-10,13-14,17,23,26H,11-12,15-16,18,32H2,1-4H3/t23?,26-/m0/s1
InChIKeyXEATZEUDKZHOEZ-NASUQTAISA-N
MW516.61 g/mol
LogP5.13
Rot. Bonds11

About N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide

N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide (PubChem CID 67014633) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
PubChem CID67014633
Molecular FormulaC28H35F3N4O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC NameN-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N(CCC(N)CF)[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C28H35F3N4O2/c1-28(2,3)26(35(25(36)18-37-4)12-11-23(32)15-29)27-33-24(20-8-6-10-22(31)14-20)17-34(27)16-19-7-5-9-21(30)13-19/h5-10,13-14,17,23,26H,11-12,15-16,18,32H2,1-4H3/t23?,26-/m0/s1
InChIKeyXEATZEUDKZHOEZ-NASUQTAISA-N
XLogP5.13
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The IUPAC name of N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide (CID 67014633) is N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide.
What is the SMILES notation for N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The canonical SMILES for N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide is COCC(=O)N(CCC(N)CF)[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1cccc(F)c1)C(C)(C)C.
What is the InChIKey of N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
The InChIKey is XEATZEUDKZHOEZ-NASUQTAISA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-28(2,3)26(35(25(36)18-37-4)12-11-23(32)15-29)27-33-24(20-8-6-10-22(31)14-20)17-34(27)16-19-7-5-9-21(30)13-19/h5-10,13-14,17,23,26H,11-12,15-16,18,32H2,1-4H3/t23?,26-/m0/s1.
What are the key properties of N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?
N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide has a molecular weight of 516.61 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide is sourced from PubChem (CID 67014633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).