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

C32H35F3N4O — CID 11635317

IUPACN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide
SMILESCc1ccc(-c2cn(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C32H35F3N4O/c1-22(2)29(39(19-7-18-36)31(40)26-14-16-27(17-15-26)32(33,34)35)30-37-28(25-12-10-23(3)11-13-25)21-38(30)20-24-8-5-4-6-9-24/h4-6,8-17,21-22,29H,7,18-20,36H2,1-3H3/t29-/m1/s1
InChIKeyWCAWXRMSFXLPQO-GDLZYMKVSA-N
MW548.65 g/mol
LogP7.11
Rot. Bonds10

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

N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide (PubChem CID 11635317) has the molecular formula C32H35F3N4O and a molecular weight of 548.65 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide
PubChem CID11635317
Molecular FormulaC32H35F3N4O
Molecular Weight548.65 g/mol
Exact Mass548.28
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide
SMILESCc1ccc(-c2cn(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C32H35F3N4O/c1-22(2)29(39(19-7-18-36)31(40)26-14-16-27(17-15-26)32(33,34)35)30-37-28(25-12-10-23(3)11-13-25)21-38(30)20-24-8-5-4-6-9-24/h4-6,8-17,21-22,29H,7,18-20,36H2,1-3H3/t29-/m1/s1
InChIKeyWCAWXRMSFXLPQO-GDLZYMKVSA-N
XLogP7.11
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 57.11
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]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide (CID 11635317) is N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide is Cc1ccc(-c2cn(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide?
The InChIKey is WCAWXRMSFXLPQO-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H35F3N4O/c1-22(2)29(39(19-7-18-36)31(40)26-14-16-27(17-15-26)32(33,34)35)30-37-28(25-12-10-23(3)11-13-25)21-38(30)20-24-8-5-4-6-9-24/h4-6,8-17,21-22,29H,7,18-20,36H2,1-3H3/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]-4-(trifluoromethyl)benzamide?
N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(4-methylphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide has a molecular weight of 548.65 g/mol, XLogP of 7.11, 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]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11635317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).