N'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide

C28H27F3N4O3 — CID 171683936

IUPACN'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide
SMILESCc1cccc(C)c1NC(=O)C(=O)Nc1ccc(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C28H27F3N4O3/c1-17-4-3-5-18(2)24(17)34-26(37)25(36)33-22-8-6-19(7-9-22)20-11-14-35(15-12-20)27(38)21-10-13-32-23(16-21)28(29,30)31/h3-10,13,16,20H,11-12,14-15H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyDZBCXGXPTAEFAB-UHFFFAOYSA-N
MW524.54 g/mol
LogP5.31
Rot. Bonds4

About N'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide

N'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide (PubChem CID 171683936) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is N'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide.

Molecular Properties

Compound NameN'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide
PubChem CID171683936
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC NameN'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide
SMILESCc1cccc(C)c1NC(=O)C(=O)Nc1ccc(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C28H27F3N4O3/c1-17-4-3-5-18(2)24(17)34-26(37)25(36)33-22-8-6-19(7-9-22)20-11-14-35(15-12-20)27(38)21-10-13-32-23(16-21)28(29,30)31/h3-10,13,16,20H,11-12,14-15H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyDZBCXGXPTAEFAB-UHFFFAOYSA-N
XLogP5.31
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]cyclopropane-1-carboxamide
CID 171682938
N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 171683860
N-[4-[1-(3-methoxy-5-methylbenzoyl)piperidin-4-yl]phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]acetamide
CID 171683165
N-[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 171685190
3-(4-methylphenoxy)-N-[4-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]propanamide
CID 171681569
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
N-[4-[1-(4-imidazol-1-ylpyridine-2-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide
CID 171678139
N-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide
CID 171685759
N-[4-[1-(6-tert-butylpyridine-3-carbonyl)piperidin-4-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 171683402
1-methyl-N-[4-[1-(7-methylimidazo[1,2-a]pyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 171698401
N-(2,6-dimethylphenyl)-1-(3-methylbenzoyl)piperidine-4-carboxamide
CID 113006519
(3-fluorophenyl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 22585654

Frequently Asked Questions

What is the IUPAC name of N'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide?
The IUPAC name of N'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide (CID 171683936) is N'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide.
What is the SMILES notation for N'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide?
The canonical SMILES for N'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide is Cc1cccc(C)c1NC(=O)C(=O)Nc1ccc(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide?
The InChIKey is DZBCXGXPTAEFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-17-4-3-5-18(2)24(17)34-26(37)25(36)33-22-8-6-19(7-9-22)20-11-14-35(15-12-20)27(38)21-10-13-32-23(16-21)28(29,30)31/h3-10,13,16,20H,11-12,14-15H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of N'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide?
N'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide has a molecular weight of 524.54 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide is sourced from PubChem (CID 171683936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).