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

C30H38ClF3N4O2 — CID 44532658

IUPACN-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide;hydrochloride
SMILESCCOc1cc(C)ccc1C1CCN(CCCCNC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2C)CC1.Cl
InChIInChI=1S/C30H37F3N4O2.ClH/c1-4-39-26-19-20(2)7-12-25(26)22-13-17-37(18-14-22)16-6-5-15-34-29(38)27-21(3)35-28(36-27)23-8-10-24(11-9-23)30(31,32)33;/h7-12,19,22H,4-6,13-18H2,1-3H3,(H,34,38)(H,35,36);1H
InChIKeyYVJZBALZJIDAHC-UHFFFAOYSA-N
MW579.11 g/mol
LogP6.92
Rot. Bonds10

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

N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide;hydrochloride (PubChem CID 44532658) has the molecular formula C30H38ClF3N4O2 and a molecular weight of 579.11 g/mol. Its IUPAC name is N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide;hydrochloride
PubChem CID44532658
Molecular FormulaC30H38ClF3N4O2
Molecular Weight579.11 g/mol
Exact Mass578.26
IUPAC NameN-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide;hydrochloride
SMILESCCOc1cc(C)ccc1C1CCN(CCCCNC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2C)CC1.Cl
InChIInChI=1S/C30H37F3N4O2.ClH/c1-4-39-26-19-20(2)7-12-25(26)22-13-17-37(18-14-22)16-6-5-15-34-29(38)27-21(3)35-28(36-27)23-8-10-24(11-9-23)30(31,32)33;/h7-12,19,22H,4-6,13-18H2,1-3H3,(H,34,38)(H,35,36);1H
InChIKeyYVJZBALZJIDAHC-UHFFFAOYSA-N
XLogP6.92
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.11
LogP ≤ 56.92
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]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide;hydrochloride (CID 44532658) is N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide;hydrochloride is CCOc1cc(C)ccc1C1CCN(CCCCNC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2C)CC1.Cl.
What is the InChIKey of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide;hydrochloride?
The InChIKey is YVJZBALZJIDAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O2.ClH/c1-4-39-26-19-20(2)7-12-25(26)22-13-17-37(18-14-22)16-6-5-15-34-29(38)27-21(3)35-28(36-27)23-8-10-24(11-9-23)30(31,32)33;/h7-12,19,22H,4-6,13-18H2,1-3H3,(H,34,38)(H,35,36);1H.
What are the key properties of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide;hydrochloride?
N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide;hydrochloride has a molecular weight of 579.11 g/mol, XLogP of 6.92, 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]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 44532658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).