2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride

C24H30ClF3N2O3 — CID 23035302

IUPAC2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
SMILESCl.O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCCCc1ccccc1
InChIInChI=1S/C24H29F3N2O3.ClH/c25-24(26,27)17-32-20-11-12-22(31-14-6-9-18-7-2-1-3-8-18)21(15-20)23(30)29-16-19-10-4-5-13-28-19;/h1-3,7-8,11-12,15,19,28H,4-6,9-10,13-14,16-17H2,(H,29,30);1H
InChIKeyHEELOMDQPFGHLD-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.93
Rot. Bonds10

About 2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride

2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride (PubChem CID 23035302) has the molecular formula C24H30ClF3N2O3 and a molecular weight of 486.96 g/mol. Its IUPAC name is 2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride.

Molecular Properties

Compound Name2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
PubChem CID23035302
Molecular FormulaC24H30ClF3N2O3
Molecular Weight486.96 g/mol
Exact Mass486.19
IUPAC Name2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
SMILESCl.O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCCCc1ccccc1
InChIInChI=1S/C24H29F3N2O3.ClH/c25-24(26,27)17-32-20-11-12-22(31-14-6-9-18-7-2-1-3-8-18)21(15-20)23(30)29-16-19-10-4-5-13-28-19;/h1-3,7-8,11-12,15,19,28H,4-6,9-10,13-14,16-17H2,(H,29,30);1H
InChIKeyHEELOMDQPFGHLD-UHFFFAOYSA-N
XLogP4.93
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.93
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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Related Compounds

2-(3-phenoxypropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 15055945
N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide;hydrobromide
CID 11705938
acetic acid;N-[[(2R)-piperidin-2-yl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 73416119
5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride
CID 23035281
5-(2-methoxyethoxy)-N-(piperidin-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)benzamide
CID 15055932
5-ethoxy-N-(piperidin-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)benzamide
CID 15055940
N-(piperidin-2-ylmethyl)-2-(2-piperidin-1-yloxyethoxy)-5-(2,2,2-trifluoroethoxy)benzamide
CID 70374449
[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenyl] acetate
CID 70515248
5-hydroxy-N-[[(2S)-piperidin-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)benzamide
CID 40582614
[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium
CID 3355
N-(pyrrolidin-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride
CID 119514467
N-(1-piperidin-2-ylethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 21447146

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride?
The IUPAC name of 2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride (CID 23035302) is 2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride.
What is the SMILES notation for 2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride?
The canonical SMILES for 2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride is Cl.O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCCCc1ccccc1.
What is the InChIKey of 2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride?
The InChIKey is HEELOMDQPFGHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O3.ClH/c25-24(26,27)17-32-20-11-12-22(31-14-6-9-18-7-2-1-3-8-18)21(15-20)23(30)29-16-19-10-4-5-13-28-19;/h1-3,7-8,11-12,15,19,28H,4-6,9-10,13-14,16-17H2,(H,29,30);1H.
What are the key properties of 2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride?
2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride has a molecular weight of 486.96 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide;hydrochloride is sourced from PubChem (CID 23035302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).