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1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene

C36H44F2N4 — CID 177143112

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene
SMILESC/N=C(\C)c1cc(CN2CCC(c3nc4ccccc4n3CC3CC3)CC2)ccc1C.Cc1cccc(C(C)(F)F)c1
InChIInChI=1S/C27H34N4.C9H10F2/c1-19-8-9-22(16-24(19)20(2)28-3)17-30-14-12-23(13-15-30)27-29-25-6-4-5-7-26(25)31(27)18-21-10-11-21;1-7-4-3-5-8(6-7)9(2,10)11/h4-9,16,21,23H,10-15,17-18H2,1-3H3;3-6H,1-2H3/b28-20+;
InChIKeyMAZOZYKOBOEKAR-UTGUOAKPSA-N
MW570.77 g/mol
LogP8.68
Rot. Bonds7

About 1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene

1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene (PubChem CID 177143112) has the molecular formula C36H44F2N4 and a molecular weight of 570.77 g/mol. Its IUPAC name is 1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene.

Molecular Properties

Compound Name1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene
PubChem CID177143112
Molecular FormulaC36H44F2N4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC Name1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene
SMILESC/N=C(\C)c1cc(CN2CCC(c3nc4ccccc4n3CC3CC3)CC2)ccc1C.Cc1cccc(C(C)(F)F)c1
InChIInChI=1S/C27H34N4.C9H10F2/c1-19-8-9-22(16-24(19)20(2)28-3)17-30-14-12-23(13-15-30)27-29-25-6-4-5-7-26(25)31(27)18-21-10-11-21;1-7-4-3-5-8(6-7)9(2,10)11/h4-9,16,21,23H,10-15,17-18H2,1-3H3;3-6H,1-2H3/b28-20+;
InChIKeyMAZOZYKOBOEKAR-UTGUOAKPSA-N
XLogP8.68
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene?
The IUPAC name of 1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene (CID 177143112) is 1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene.
What is the SMILES notation for 1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene?
The canonical SMILES for 1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene is C/N=C(\C)c1cc(CN2CCC(c3nc4ccccc4n3CC3CC3)CC2)ccc1C.Cc1cccc(C(C)(F)F)c1.
What is the InChIKey of 1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene?
The InChIKey is MAZOZYKOBOEKAR-UTGUOAKPSA-N. The full InChI is InChI=1S/C27H34N4.C9H10F2/c1-19-8-9-22(16-24(19)20(2)28-3)17-30-14-12-23(13-15-30)27-29-25-6-4-5-7-26(25)31(27)18-21-10-11-21;1-7-4-3-5-8(6-7)9(2,10)11/h4-9,16,21,23H,10-15,17-18H2,1-3H3;3-6H,1-2H3/b28-20+;.
What are the key properties of 1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene?
1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene has a molecular weight of 570.77 g/mol, XLogP of 8.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-N-methylethanimine;1-(1,1-difluoroethyl)-3-methylbenzene is sourced from PubChem (CID 177143112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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