N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide

C32H35F3N4O2 — CID 11577724

IUPACN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide
SMILESCOc1cccc(-c2cn(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C32H35F3N4O2/c1-22(2)29(39(18-8-17-36)31(40)24-13-15-26(16-14-24)32(33,34)35)30-37-28(25-11-7-12-27(19-25)41-3)21-38(30)20-23-9-5-4-6-10-23/h4-7,9-16,19,21-22,29H,8,17-18,20,36H2,1-3H3/t29-/m1/s1
InChIKeyPZCGAXUSLLLDLU-GDLZYMKVSA-N
MW564.65 g/mol
LogP6.81
Rot. Bonds11

About N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide

N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide (PubChem CID 11577724) has the molecular formula C32H35F3N4O2 and a molecular weight of 564.65 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide
PubChem CID11577724
Molecular FormulaC32H35F3N4O2
Molecular Weight564.65 g/mol
Exact Mass564.27
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide
SMILESCOc1cccc(-c2cn(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C32H35F3N4O2/c1-22(2)29(39(18-8-17-36)31(40)24-13-15-26(16-14-24)32(33,34)35)30-37-28(25-11-7-12-27(19-25)41-3)21-38(30)20-23-9-5-4-6-10-23/h4-7,9-16,19,21-22,29H,8,17-18,20,36H2,1-3H3/t29-/m1/s1
InChIKeyPZCGAXUSLLLDLU-GDLZYMKVSA-N
XLogP6.81
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide (CID 11577724) is N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide is COc1cccc(-c2cn(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide?
The InChIKey is PZCGAXUSLLLDLU-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H35F3N4O2/c1-22(2)29(39(18-8-17-36)31(40)24-13-15-26(16-14-24)32(33,34)35)30-37-28(25-11-7-12-27(19-25)41-3)21-38(30)20-23-9-5-4-6-10-23/h4-7,9-16,19,21-22,29H,8,17-18,20,36H2,1-3H3/t29-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide?
N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide has a molecular weight of 564.65 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11577724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).