N-(3-aminopropyl)-N-[(1R)-1-[1-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide

C31H34F2N4O — CID 11591654

IUPACN-(3-aminopropyl)-N-[(1R)-1-[1-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)[C@@H](c2nc(-c3ccccc3)cn2Cc2cc(F)cc(F)c2)C(C)C)cc1
InChIInChI=1S/C31H34F2N4O/c1-21(2)29(37(15-7-14-34)31(38)25-12-10-22(3)11-13-25)30-35-28(24-8-5-4-6-9-24)20-36(30)19-23-16-26(32)18-27(33)17-23/h4-6,8-13,16-18,20-21,29H,7,14-15,19,34H2,1-3H3/t29-/m1/s1
InChIKeyMFNCKNAMGQKWNK-GDLZYMKVSA-N
MW516.64 g/mol
LogP6.37
Rot. Bonds10

About N-(3-aminopropyl)-N-[(1R)-1-[1-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[(1R)-1-[1-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide (PubChem CID 11591654) 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-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-[1-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide
PubChem CID11591654
Molecular FormulaC31H34F2N4O
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-[1-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)[C@@H](c2nc(-c3ccccc3)cn2Cc2cc(F)cc(F)c2)C(C)C)cc1
InChIInChI=1S/C31H34F2N4O/c1-21(2)29(37(15-7-14-34)31(38)25-12-10-22(3)11-13-25)30-35-28(24-8-5-4-6-9-24)20-36(30)19-23-16-26(32)18-27(33)17-23/h4-6,8-13,16-18,20-21,29H,7,14-15,19,34H2,1-3H3/t29-/m1/s1
InChIKeyMFNCKNAMGQKWNK-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-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide (CID 11591654) is N-(3-aminopropyl)-N-[(1R)-1-[1-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-[1-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-[1-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc(-c3ccccc3)cn2Cc2cc(F)cc(F)c2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-[1-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide?
The InChIKey is MFNCKNAMGQKWNK-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H34F2N4O/c1-21(2)29(37(15-7-14-34)31(38)25-12-10-22(3)11-13-25)30-35-28(24-8-5-4-6-9-24)20-36(30)19-23-16-26(32)18-27(33)17-23/h4-6,8-13,16-18,20-21,29H,7,14-15,19,34H2,1-3H3/t29-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-[1-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[(1R)-1-[1-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide 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-[(3,5-difluorophenyl)methyl]-4-phenylimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 11591654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).