N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide

C29H35F3N4O2 — CID 44532653

IUPACN-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide
SMILESCCOc1cc(C)ccc1C1CCN(CCCCNC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)[nH]2)CC1
InChIInChI=1S/C29H35F3N4O2/c1-3-38-26-18-20(2)6-11-24(26)21-12-16-36(17-13-21)15-5-4-14-33-28(37)25-19-34-27(35-25)22-7-9-23(10-8-22)29(30,31)32/h6-11,18-19,21H,3-5,12-17H2,1-2H3,(H,33,37)(H,34,35)
InChIKeyYZZWANJLTBGWMU-UHFFFAOYSA-N
MW528.62 g/mol
LogP6.19
Rot. Bonds10

About N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide

N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide (PubChem CID 44532653) has the molecular formula C29H35F3N4O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide
PubChem CID44532653
Molecular FormulaC29H35F3N4O2
Molecular Weight528.62 g/mol
Exact Mass528.27
IUPAC NameN-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide
SMILESCCOc1cc(C)ccc1C1CCN(CCCCNC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)[nH]2)CC1
InChIInChI=1S/C29H35F3N4O2/c1-3-38-26-18-20(2)6-11-24(26)21-12-16-36(17-13-21)15-5-4-14-33-28(37)25-19-34-27(35-25)22-7-9-23(10-8-22)29(30,31)32/h6-11,18-19,21H,3-5,12-17H2,1-2H3,(H,33,37)(H,34,35)
InChIKeyYZZWANJLTBGWMU-UHFFFAOYSA-N
XLogP6.19
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 56.19
H-Bond Donors ≤ 52
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-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide (CID 44532653) is N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide is CCOc1cc(C)ccc1C1CCN(CCCCNC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)[nH]2)CC1.
What is the InChIKey of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide?
The InChIKey is YZZWANJLTBGWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O2/c1-3-38-26-18-20(2)6-11-24(26)21-12-16-36(17-13-21)15-5-4-14-33-28(37)25-19-34-27(35-25)22-7-9-23(10-8-22)29(30,31)32/h6-11,18-19,21H,3-5,12-17H2,1-2H3,(H,33,37)(H,34,35).
What are the key properties of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide?
N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 528.62 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 44532653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).