2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide

C32H37F3N4O3 — CID 3605278

IUPAC2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESCCOCCCNC(=O)c1cc(NC(=O)Nc2ccccc2C(F)(F)F)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C32H37F3N4O3/c1-2-42-20-8-17-36-30(40)26-22-25(37-31(41)38-28-12-7-6-11-27(28)32(33,34)35)13-14-29(26)39-18-15-24(16-19-39)21-23-9-4-3-5-10-23/h3-7,9-14,22,24H,2,8,15-21H2,1H3,(H,36,40)(H2,37,38,41)
InChIKeyWKUMDGWAECEBAQ-UHFFFAOYSA-N
MW582.67 g/mol
LogP6.96
Rot. Bonds11

About 2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide

2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 3605278) has the molecular formula C32H37F3N4O3 and a molecular weight of 582.67 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
PubChem CID3605278
Molecular FormulaC32H37F3N4O3
Molecular Weight582.67 g/mol
Exact Mass582.28
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESCCOCCCNC(=O)c1cc(NC(=O)Nc2ccccc2C(F)(F)F)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C32H37F3N4O3/c1-2-42-20-8-17-36-30(40)26-22-25(37-31(41)38-28-12-7-6-11-27(28)32(33,34)35)13-14-29(26)39-18-15-24(16-19-39)21-23-9-4-3-5-10-23/h3-7,9-14,22,24H,2,8,15-21H2,1H3,(H,36,40)(H2,37,38,41)
InChIKeyWKUMDGWAECEBAQ-UHFFFAOYSA-N
XLogP6.96
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)benzamide
CID 42757285
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[(2-phenylacetyl)amino]benzamide
CID 4261431
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-(2-methylpropanoylamino)benzamide
CID 3313553
N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 3520444
2-(4-benzylpiperidin-1-yl)-5-(dimethylcarbamoylamino)-N-(3-ethoxypropyl)benzamide
CID 4297190
N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]furan-2-carboxamide
CID 42757286
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[(4-ethylbenzoyl)amino]benzamide
CID 3341979
2-(4-benzylpiperidin-1-yl)-5-(cyclohexanecarbonylamino)-N-(3-ethoxypropyl)benzamide
CID 4286420
2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide
CID 3371890
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)-5-[(2-methoxyphenyl)carbamoylamino]benzamide
CID 3893161
N-(3-ethoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)benzamide
CID 42662115
N-(3-ethoxypropyl)-5-[(2-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3883995

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 3605278) is 2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide is CCOCCCNC(=O)c1cc(NC(=O)Nc2ccccc2C(F)(F)F)ccc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The InChIKey is WKUMDGWAECEBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O3/c1-2-42-20-8-17-36-30(40)26-22-25(37-31(41)38-28-12-7-6-11-27(28)32(33,34)35)13-14-29(26)39-18-15-24(16-19-39)21-23-9-4-3-5-10-23/h3-7,9-14,22,24H,2,8,15-21H2,1H3,(H,36,40)(H2,37,38,41).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 582.67 g/mol, XLogP of 6.96, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 3605278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).