N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide

C26H30Cl2F3N3O2 — CID 72704647

IUPACN-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)Cc3c(Cl)ccc(C(F)(F)F)c3Cl)c2)CC1
InChIInChI=1S/C26H30Cl2F3N3O2/c1-25(2,3)33-24(36)17-9-11-34(12-10-17)15-16-5-4-6-18(13-16)32-22(35)14-19-21(27)8-7-20(23(19)28)26(29,30)31/h4-8,13,17H,9-12,14-15H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyAAUYXQDVSOCYJB-UHFFFAOYSA-N
MW544.45 g/mol
LogP6.32
Rot. Bonds6

About N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide

N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 72704647) has the molecular formula C26H30Cl2F3N3O2 and a molecular weight of 544.45 g/mol. Its IUPAC name is N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
PubChem CID72704647
Molecular FormulaC26H30Cl2F3N3O2
Molecular Weight544.45 g/mol
Exact Mass543.17
IUPAC NameN-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)Cc3c(Cl)ccc(C(F)(F)F)c3Cl)c2)CC1
InChIInChI=1S/C26H30Cl2F3N3O2/c1-25(2,3)33-24(36)17-9-11-34(12-10-17)15-16-5-4-6-18(13-16)32-22(35)14-19-21(27)8-7-20(23(19)28)26(29,30)31/h4-8,13,17H,9-12,14-15H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyAAUYXQDVSOCYJB-UHFFFAOYSA-N
XLogP6.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249339
N-tert-butyl-1-[[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)phenyl]methyl]piperidine-4-carboxamide
CID 72705785
1-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 118521952
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)piperidine-4-carboxamide
CID 100752301
N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076504
N-tert-butyl-1-[(3-methylphenyl)methyl]pyrrolidine-3-carboxamide
CID 155981160
1-[2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)piperidine-4-carboxamide
CID 170153363
N-(1,3-benzodioxol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43921459
(3R)-N-tert-butyl-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93490092
1-[(3-chlorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 18089102
N-[5-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 118521889
N-cyclohexyl-1-[[3-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 72705225

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide (CID 72704647) is N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide is CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)Cc3c(Cl)ccc(C(F)(F)F)c3Cl)c2)CC1.
What is the InChIKey of N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is AAUYXQDVSOCYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2F3N3O2/c1-25(2,3)33-24(36)17-9-11-34(12-10-17)15-16-5-4-6-18(13-16)32-22(35)14-19-21(27)8-7-20(23(19)28)26(29,30)31/h4-8,13,17H,9-12,14-15H2,1-3H3,(H,32,35)(H,33,36).
What are the key properties of N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 544.45 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[[3-[[2-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 72704647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).