N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride

C31H37ClF3N3O2 — CID 44532595

IUPACN-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride
SMILESCCOc1cc(C)ccc1C1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(F)(F)F)cn3)cc2)CC1.Cl
InChIInChI=1S/C31H36F3N3O2.ClH/c1-3-39-29-20-22(2)6-12-27(29)23-14-18-37(19-15-23)17-5-4-16-35-30(38)25-9-7-24(8-10-25)28-13-11-26(21-36-28)31(32,33)34;/h6-13,20-21,23H,3-5,14-19H2,1-2H3,(H,35,38);1H
InChIKeyNVQNAFQOTCAIIJ-UHFFFAOYSA-N
MW576.10 g/mol
LogP7.29
Rot. Bonds10

About N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride

N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride (PubChem CID 44532595) has the molecular formula C31H37ClF3N3O2 and a molecular weight of 576.10 g/mol. Its IUPAC name is N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride
PubChem CID44532595
Molecular FormulaC31H37ClF3N3O2
Molecular Weight576.10 g/mol
Exact Mass575.25
IUPAC NameN-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride
SMILESCCOc1cc(C)ccc1C1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(F)(F)F)cn3)cc2)CC1.Cl
InChIInChI=1S/C31H36F3N3O2.ClH/c1-3-39-29-20-22(2)6-12-27(29)23-14-18-37(19-15-23)17-5-4-16-35-30(38)25-9-7-24(8-10-25)28-13-11-26(21-36-28)31(32,33)34;/h6-13,20-21,23H,3-5,14-19H2,1-2H3,(H,35,38);1H
InChIKeyNVQNAFQOTCAIIJ-UHFFFAOYSA-N
XLogP7.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.10
LogP ≤ 57.29
H-Bond Donors ≤ 51
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]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride?
The IUPAC name of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride (CID 44532595) is N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride.
What is the SMILES notation for N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride?
The canonical SMILES for N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride is CCOc1cc(C)ccc1C1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(F)(F)F)cn3)cc2)CC1.Cl.
What is the InChIKey of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride?
The InChIKey is NVQNAFQOTCAIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O2.ClH/c1-3-39-29-20-22(2)6-12-27(29)23-14-18-37(19-15-23)17-5-4-16-35-30(38)25-9-7-24(8-10-25)28-13-11-26(21-36-28)31(32,33)34;/h6-13,20-21,23H,3-5,14-19H2,1-2H3,(H,35,38);1H.
What are the key properties of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride?
N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride has a molecular weight of 576.10 g/mol, XLogP of 7.29, 10 rotatable bonds, 1 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]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride is sourced from PubChem (CID 44532595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).