tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate

C28H37F3N4O3 — CID 25100159

IUPACtert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2ccc(CN(CCC(F)(F)F)C3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1
InChIInChI=1S/C28H37F3N4O3/c1-27(2,3)38-26(37)34-15-12-23(13-16-34)35(17-14-28(29,30)31)19-20-6-11-24(32-18-20)21-7-9-22(10-8-21)25(36)33(4)5/h6-11,18,23H,12-17,19H2,1-5H3
InChIKeyKZDOSVJLNOHYMG-UHFFFAOYSA-N
MW534.62 g/mol
LogP5.60
Rot. Bonds7

About tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate (PubChem CID 25100159) has the molecular formula C28H37F3N4O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
PubChem CID25100159
Molecular FormulaC28H37F3N4O3
Molecular Weight534.62 g/mol
Exact Mass534.28
IUPAC Nametert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2ccc(CN(CCC(F)(F)F)C3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1
InChIInChI=1S/C28H37F3N4O3/c1-27(2,3)38-26(37)34-15-12-23(13-16-34)35(17-14-28(29,30)31)19-20-6-11-24(32-18-20)21-7-9-22(10-8-21)25(36)33(4)5/h6-11,18,23H,12-17,19H2,1-5H3
InChIKeyKZDOSVJLNOHYMG-UHFFFAOYSA-N
XLogP5.60
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
CID 154149092
4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid
CID 90751359
4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylic acid
CID 68862847
tert-butyl 4-[[5-(hydroxymethyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 91234537
tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111873615
tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate
CID 25102997
tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
CID 25101393
tert-butyl 4-[cyclopropyl-[4-(1,3-thiazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 73388329
tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647875
tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
CID 67990234
4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid
CID 175660612
tert-butyl 4-[5-[4-(aminomethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
CID 67990233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate (CID 25100159) is tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate is CN(C)C(=O)c1ccc(-c2ccc(CN(CCC(F)(F)F)C3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1.
What is the InChIKey of tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
The InChIKey is KZDOSVJLNOHYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O3/c1-27(2,3)38-26(37)34-15-12-23(13-16-34)35(17-14-28(29,30)31)19-20-6-11-24(32-18-20)21-7-9-22(10-8-21)25(36)33(4)5/h6-11,18,23H,12-17,19H2,1-5H3.
What are the key properties of tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate has a molecular weight of 534.62 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[4-(dimethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 25100159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).