N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide

C25H25F6N3O3 — CID 87762012

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide
SMILESCc1cccc(C2CN(C(=O)C(N)=O)CCC2C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H25F6N3O3/c1-14-4-3-5-16(8-14)20-13-34(23(37)21(32)35)7-6-19(20)22(36)33(2)12-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h3-5,8-11,19-20H,6-7,12-13H2,1-2H3,(H2,32,35)
InChIKeyDPFGGPABPYQDSH-UHFFFAOYSA-N
MW529.48 g/mol
LogP4.11
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide (PubChem CID 87762012) has the molecular formula C25H25F6N3O3 and a molecular weight of 529.48 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide
PubChem CID87762012
Molecular FormulaC25H25F6N3O3
Molecular Weight529.48 g/mol
Exact Mass529.18
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide
SMILESCc1cccc(C2CN(C(=O)C(N)=O)CCC2C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H25F6N3O3/c1-14-4-3-5-16(8-14)20-13-34(23(37)21(32)35)7-6-19(20)22(36)33(2)12-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h3-5,8-11,19-20H,6-7,12-13H2,1-2H3,(H2,32,35)
InChIKeyDPFGGPABPYQDSH-UHFFFAOYSA-N
XLogP4.11
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-methylphenyl)-1-oxamoylpiperidine-4-carboxamide
CID 87762689
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide
CID 87763623
(3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87619247
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 87762016
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide
CID 87762773
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenyl-1-(piperidine-4-carbonyl)piperidine-4-carboxamide
CID 87728828
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-N-methylpiperidine-4-carboxamide
CID 57398783
1-(4-acetyl-4-phenylpiperidine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87620214
(3R,4R)-1-(4-acetyl-4-phenylpiperidine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87620216
2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 87763582
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine-4-carboxamide
CID 87762575
1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 73032350

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide (CID 87762012) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide is Cc1cccc(C2CN(C(=O)C(N)=O)CCC2C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide?
The InChIKey is DPFGGPABPYQDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N3O3/c1-14-4-3-5-16(8-14)20-13-34(23(37)21(32)35)7-6-19(20)22(36)33(2)12-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h3-5,8-11,19-20H,6-7,12-13H2,1-2H3,(H2,32,35).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide has a molecular weight of 529.48 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)-1-oxamoylpiperidine-4-carboxamide is sourced from PubChem (CID 87762012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).