tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate

C28H36F2N4O4 — CID 138557146

IUPACtert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate
SMILESCNC(=O)c1cc(C(=O)NCCC2CN(C(=O)OC(C)(C)C)CCC2(F)F)cc([C@@H](C)c2ccccc2)n1
InChIInChI=1S/C28H36F2N4O4/c1-18(19-9-7-6-8-10-19)22-15-20(16-23(33-22)25(36)31-5)24(35)32-13-11-21-17-34(14-12-28(21,29)30)26(37)38-27(2,3)4/h6-10,15-16,18,21H,11-14,17H2,1-5H3,(H,31,36)(H,32,35)/t18-,21?/m0/s1
InChIKeyBEBFTFNRFJCZCI-YMXDCFFPSA-N
MW530.62 g/mol
LogP4.61
Rot. Bonds7

About tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 138557146) has the molecular formula C28H36F2N4O4 and a molecular weight of 530.62 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate
PubChem CID138557146
Molecular FormulaC28H36F2N4O4
Molecular Weight530.62 g/mol
Exact Mass530.27
IUPAC Nametert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate
SMILESCNC(=O)c1cc(C(=O)NCCC2CN(C(=O)OC(C)(C)C)CCC2(F)F)cc([C@@H](C)c2ccccc2)n1
InChIInChI=1S/C28H36F2N4O4/c1-18(19-9-7-6-8-10-19)22-15-20(16-23(33-22)25(36)31-5)24(35)32-13-11-21-17-34(14-12-28(21,29)30)26(37)38-27(2,3)4/h6-10,15-16,18,21H,11-14,17H2,1-5H3,(H,31,36)(H,32,35)/t18-,21?/m0/s1
InChIKeyBEBFTFNRFJCZCI-YMXDCFFPSA-N
XLogP4.61
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-N-methyl-4-N-[2-[(2S)-morpholin-2-yl]ethyl]-6-(1-phenylethyl)pyridine-2,4-dicarboxamide
CID 131997225
tert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate
CID 157377565
N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)acetyl]-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide
CID 159053138
N-methyl-6-[(1S)-1-phenylethyl]-4-[2-(1H-pyrazol-4-yl)acetyl]pyridine-2-carboxamide
CID 157281845
tert-butyl 3,3-difluoro-4-[2-[[2-methyl-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 146320734
tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 178079649
tert-butyl (4R)-3,3-difluoro-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 122445238
tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate
CID 145134217
4-[4-[3-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]piperidin-1-yl]-6-fluoropyridine-3-carboxylic acid
CID 177321229
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate
CID 164734647
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate (CID 138557146) is tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate is CNC(=O)c1cc(C(=O)NCCC2CN(C(=O)OC(C)(C)C)CCC2(F)F)cc([C@@H](C)c2ccccc2)n1.
What is the InChIKey of tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is BEBFTFNRFJCZCI-YMXDCFFPSA-N. The full InChI is InChI=1S/C28H36F2N4O4/c1-18(19-9-7-6-8-10-19)22-15-20(16-23(33-22)25(36)31-5)24(35)32-13-11-21-17-34(14-12-28(21,29)30)26(37)38-27(2,3)4/h6-10,15-16,18,21H,11-14,17H2,1-5H3,(H,31,36)(H,32,35)/t18-,21?/m0/s1.
What are the key properties of tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 530.62 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 138557146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).