N-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine

C27H31F3N4 — CID 69425143

IUPACN-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine
SMILESCCCN(CC1CC1)C(C)(c1ccccc1)c1c(C)[nH]c2nc3ccc(C(F)(F)F)c(C)c3n12
InChIInChI=1S/C27H31F3N4/c1-5-15-33(16-19-11-12-19)26(4,20-9-7-6-8-10-20)24-18(3)31-25-32-22-14-13-21(27(28,29)30)17(2)23(22)34(24)25/h6-10,13-14,19H,5,11-12,15-16H2,1-4H3,(H,31,32)
InChIKeyTUVYJTHCJNVELZ-UHFFFAOYSA-N
MW468.57 g/mol
LogP6.84
Rot. Bonds7

About N-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine

N-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine (PubChem CID 69425143) has the molecular formula C27H31F3N4 and a molecular weight of 468.57 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine
PubChem CID69425143
Molecular FormulaC27H31F3N4
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC NameN-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine
SMILESCCCN(CC1CC1)C(C)(c1ccccc1)c1c(C)[nH]c2nc3ccc(C(F)(F)F)c(C)c3n12
InChIInChI=1S/C27H31F3N4/c1-5-15-33(16-19-11-12-19)26(4,20-9-7-6-8-10-20)24-18(3)31-25-32-22-14-13-21(27(28,29)30)17(2)23(22)34(24)25/h6-10,13-14,19H,5,11-12,15-16H2,1-4H3,(H,31,32)
InChIKeyTUVYJTHCJNVELZ-UHFFFAOYSA-N
XLogP6.84
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine?
The IUPAC name of N-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine (CID 69425143) is N-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine?
The canonical SMILES for N-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine is CCCN(CC1CC1)C(C)(c1ccccc1)c1c(C)[nH]c2nc3ccc(C(F)(F)F)c(C)c3n12.
What is the InChIKey of N-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine?
The InChIKey is TUVYJTHCJNVELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4/c1-5-15-33(16-19-11-12-19)26(4,20-9-7-6-8-10-20)24-18(3)31-25-32-22-14-13-21(27(28,29)30)17(2)23(22)34(24)25/h6-10,13-14,19H,5,11-12,15-16H2,1-4H3,(H,31,32).
What are the key properties of N-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine?
N-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine has a molecular weight of 468.57 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[1-[2,8-dimethyl-7-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-phenylethyl]propan-1-amine is sourced from PubChem (CID 69425143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).