N-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine

C25H39F3N6O3S — CID 143204190

IUPACN-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine
SMILESCN(c1ccc2c(c1)nc(C(F)(F)F)n2CC1CCOCC1)S(=O)N1CCC(NC=O)CC1.CNC(C)C
InChIInChI=1S/C21H28F3N5O3S.C4H11N/c1-27(33(31)28-8-4-16(5-9-28)25-14-30)17-2-3-19-18(12-17)26-20(21(22,23)24)29(19)13-15-6-10-32-11-7-15;1-4(2)5-3/h2-3,12,14-16H,4-11,13H2,1H3,(H,25,30);4-5H,1-3H3
InChIKeyLPYNYPYOKIVRRK-UHFFFAOYSA-N
MW560.69 g/mol
LogP3.32
Rot. Bonds8

About N-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine

N-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine (PubChem CID 143204190) has the molecular formula C25H39F3N6O3S and a molecular weight of 560.69 g/mol. Its IUPAC name is N-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine.

Molecular Properties

Compound NameN-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine
PubChem CID143204190
Molecular FormulaC25H39F3N6O3S
Molecular Weight560.69 g/mol
Exact Mass560.28
IUPAC NameN-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine
SMILESCN(c1ccc2c(c1)nc(C(F)(F)F)n2CC1CCOCC1)S(=O)N1CCC(NC=O)CC1.CNC(C)C
InChIInChI=1S/C21H28F3N5O3S.C4H11N/c1-27(33(31)28-8-4-16(5-9-28)25-14-30)17-2-3-19-18(12-17)26-20(21(22,23)24)29(19)13-15-6-10-32-11-7-15;1-4(2)5-3/h2-3,12,14-16H,4-11,13H2,1H3,(H,25,30);4-5H,1-3H3
InChIKeyLPYNYPYOKIVRRK-UHFFFAOYSA-N
XLogP3.32
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide
CID 159468711
2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid
CID 150951193
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide
CID 143203873
[2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea
CID 90921357
2-tert-butyl-N-cyclohexyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfinamide
CID 143562037
N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11385374
N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide
CID 162582513
N-methyl-N-[1-(oxan-4-ylmethyl)-2-propylbenzimidazol-5-yl]benzenesulfinamide
CID 143021986
4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 58836953
N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide
CID 143022021
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152

Frequently Asked Questions

What is the IUPAC name of N-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine?
The IUPAC name of N-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine (CID 143204190) is N-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine.
What is the SMILES notation for N-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine?
The canonical SMILES for N-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine is CN(c1ccc2c(c1)nc(C(F)(F)F)n2CC1CCOCC1)S(=O)N1CCC(NC=O)CC1.CNC(C)C.
What is the InChIKey of N-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine?
The InChIKey is LPYNYPYOKIVRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O3S.C4H11N/c1-27(33(31)28-8-4-16(5-9-28)25-14-30)17-2-3-19-18(12-17)26-20(21(22,23)24)29(19)13-15-6-10-32-11-7-15;1-4(2)5-3/h2-3,12,14-16H,4-11,13H2,1H3,(H,25,30);4-5H,1-3H3.
What are the key properties of N-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine?
N-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine has a molecular weight of 560.69 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfinamoyl]piperidin-4-yl]formamide;N-methylpropan-2-amine is sourced from PubChem (CID 143204190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).