N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide

C31H34F2N4O — CID 11519178

IUPACN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide
SMILESCc1ccc(-c2cn(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C31H34F2N4O/c1-21(2)29(37(17-7-16-34)31(38)26-15-14-25(32)18-27(26)33)30-35-28(24-12-10-22(3)11-13-24)20-36(30)19-23-8-5-4-6-9-23/h4-6,8-15,18,20-21,29H,7,16-17,19,34H2,1-3H3/t29-/m1/s1
InChIKeyLQBDZJZLTPDCPX-GDLZYMKVSA-N
MW516.64 g/mol
LogP6.37
Rot. Bonds10

About N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide

N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide (PubChem CID 11519178) has the molecular formula C31H34F2N4O and a molecular weight of 516.64 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide
PubChem CID11519178
Molecular FormulaC31H34F2N4O
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide
SMILESCc1ccc(-c2cn(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C31H34F2N4O/c1-21(2)29(37(17-7-16-34)31(38)26-15-14-25(32)18-27(26)33)30-35-28(24-12-10-22(3)11-13-24)20-36(30)19-23-8-5-4-6-9-23/h4-6,8-15,18,20-21,29H,7,16-17,19,34H2,1-3H3/t29-/m1/s1
InChIKeyLQBDZJZLTPDCPX-GDLZYMKVSA-N
XLogP6.37
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide (CID 11519178) is N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide is Cc1ccc(-c2cn(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(F)cc3F)n2)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide?
The InChIKey is LQBDZJZLTPDCPX-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H34F2N4O/c1-21(2)29(37(17-7-16-34)31(38)26-15-14-25(32)18-27(26)33)30-35-28(24-12-10-22(3)11-13-24)20-36(30)19-23-8-5-4-6-9-23/h4-6,8-15,18,20-21,29H,7,16-17,19,34H2,1-3H3/t29-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide?
N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide has a molecular weight of 516.64 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide is sourced from PubChem (CID 11519178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).