N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide

C26H36F3N5O2 — CID 118453179

IUPACN-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide
SMILESCNC(=O)CCCCCC(NC(=O)CCN1CCCCC1)c1ncc(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C26H36F3N5O2/c1-30-23(35)9-5-2-4-8-21(32-24(36)14-17-34-15-6-3-7-16-34)25-31-18-22(33-25)19-10-12-20(13-11-19)26(27,28)29/h10-13,18,21H,2-9,14-17H2,1H3,(H,30,35)(H,31,33)(H,32,36)
InChIKeyMEKOBJLCFUOVBG-UHFFFAOYSA-N
MW507.60 g/mol
LogP4.83
Rot. Bonds12

About N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide

N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide (PubChem CID 118453179) has the molecular formula C26H36F3N5O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide.

Molecular Properties

Compound NameN-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide
PubChem CID118453179
Molecular FormulaC26H36F3N5O2
Molecular Weight507.60 g/mol
Exact Mass507.28
IUPAC NameN-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide
SMILESCNC(=O)CCCCCC(NC(=O)CCN1CCCCC1)c1ncc(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C26H36F3N5O2/c1-30-23(35)9-5-2-4-8-21(32-24(36)14-17-34-15-6-3-7-16-34)25-31-18-22(33-25)19-10-12-20(13-11-19)26(27,28)29/h10-13,18,21H,2-9,14-17H2,1H3,(H,30,35)(H,31,33)(H,32,36)
InChIKeyMEKOBJLCFUOVBG-UHFFFAOYSA-N
XLogP4.83
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide?
The IUPAC name of N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide (CID 118453179) is N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide.
What is the SMILES notation for N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide?
The canonical SMILES for N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide is CNC(=O)CCCCCC(NC(=O)CCN1CCCCC1)c1ncc(-c2ccc(C(F)(F)F)cc2)[nH]1.
What is the InChIKey of N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide?
The InChIKey is MEKOBJLCFUOVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N5O2/c1-30-23(35)9-5-2-4-8-21(32-24(36)14-17-34-15-6-3-7-16-34)25-31-18-22(33-25)19-10-12-20(13-11-19)26(27,28)29/h10-13,18,21H,2-9,14-17H2,1H3,(H,30,35)(H,31,33)(H,32,36).
What are the key properties of N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide?
N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide has a molecular weight of 507.60 g/mol, XLogP of 4.83, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide is sourced from PubChem (CID 118453179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).