N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide

C22H23F3N2O4 — CID 108935387

IUPACN-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide
SMILESCOc1ccc(C(=O)N2CCC(CNC(=O)c3ccc(F)c(F)c3F)CC2)cc1OC
InChIInChI=1S/C22H23F3N2O4/c1-30-17-6-3-14(11-18(17)31-2)22(29)27-9-7-13(8-10-27)12-26-21(28)15-4-5-16(23)20(25)19(15)24/h3-6,11,13H,7-10,12H2,1-2H3,(H,26,28)
InChIKeyVUIBAQXPEYHVHV-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.40
Rot. Bonds6

About N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide

N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide (PubChem CID 108935387) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide
PubChem CID108935387
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC NameN-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide
SMILESCOc1ccc(C(=O)N2CCC(CNC(=O)c3ccc(F)c(F)c3F)CC2)cc1OC
InChIInChI=1S/C22H23F3N2O4/c1-30-17-6-3-14(11-18(17)31-2)22(29)27-9-7-13(8-10-27)12-26-21(28)15-4-5-16(23)20(25)19(15)24/h3-6,11,13H,7-10,12H2,1-2H3,(H,26,28)
InChIKeyVUIBAQXPEYHVHV-UHFFFAOYSA-N
XLogP3.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935229
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide
CID 108935334
N-[(1-acetylpiperidin-4-yl)methyl]-2,3,4-trifluorobenzamide
CID 110736173
3,4-dichloro-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935184
3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935231
2,3,4-trifluoro-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzamide
CID 108932810
(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924568
3,4-dimethoxy-N-[[1-(naphthalene-1-carbonyl)piperidin-4-yl]methyl]benzamide
CID 108935320
N-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]-3,4-dimethoxybenzamide
CID 108935228
N-[[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]methyl]-4-fluorobenzamide
CID 24790363
(E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3,4-dimethylpent-2-enamide
CID 108935551

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide (CID 108935387) is N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide is COc1ccc(C(=O)N2CCC(CNC(=O)c3ccc(F)c(F)c3F)CC2)cc1OC.
What is the InChIKey of N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide?
The InChIKey is VUIBAQXPEYHVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-30-17-6-3-14(11-18(17)31-2)22(29)27-9-7-13(8-10-27)12-26-21(28)15-4-5-16(23)20(25)19(15)24/h3-6,11,13H,7-10,12H2,1-2H3,(H,26,28).
What are the key properties of N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide?
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide has a molecular weight of 436.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 108935387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).