tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

C34H36FN5O5 — CID 155307592

IUPACtert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)c1[nH]c([C@@H]2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccn2)cc1
InChIInChI=1S/C34H36FN5O5/c1-5-44-32(42)29-28(38-30(39-29)26-8-6-7-19-40(26)33(43)45-34(2,3)4)22-9-11-23(12-10-22)31(41)37-27-20-24(17-18-36-27)21-13-15-25(35)16-14-21/h9-18,20,26H,5-8,19H2,1-4H3,(H,38,39)(H,36,37,41)/t26-/m0/s1
InChIKeySRUYFPXHXSEUTP-SANMLTNESA-N
MW613.69 g/mol
LogP7.17
Rot. Bonds7

About tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 155307592) has the molecular formula C34H36FN5O5 and a molecular weight of 613.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID155307592
Molecular FormulaC34H36FN5O5
Molecular Weight613.69 g/mol
Exact Mass613.27
IUPAC Nametert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)c1[nH]c([C@@H]2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccn2)cc1
InChIInChI=1S/C34H36FN5O5/c1-5-44-32(42)29-28(38-30(39-29)26-8-6-7-19-40(26)33(43)45-34(2,3)4)22-9-11-23(12-10-22)31(41)37-27-20-24(17-18-36-27)21-13-15-25(35)16-14-21/h9-18,20,26H,5-8,19H2,1-4H3,(H,38,39)(H,36,37,41)/t26-/m0/s1
InChIKeySRUYFPXHXSEUTP-SANMLTNESA-N
XLogP7.17
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-(4-(trifluoromethyl)phenyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-imidazole-4-carboxylate
CID 11627439
Ethyl 6-({[4'-(trifluoromethyl) [1,1'-biphenyl]-4-yl]carbonyl}-amino)imidazo[1,2-a]pyridine-2-carboxylate
CID 23120543
Ethyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoate
CID 10134800
methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate
CID 59362359
3-{[4-(1H-Imidazol-2-yl)-benzoylamino]-methyl}-4-oxo-1-phenyl-7-trifluoromethyl-1,4-dihydro-[1,8]naphthyridine-2-carboxylic acid methyl ester
CID 71208378
ethyl 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxylate
CID 164628842
tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 9874113
Tert-butyl 2-(4-fluorophenyl)-5-(4-pyridyl)imidazole-4-carboxylate
CID 21703700
ethyl 4-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1H-imidazole-5-carboxylate
CID 21704068
N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide
CID 22255408
Methyl 3-methyl-6-({[4'-(trifluoromethyl) [1,1'-biphenyl]-4-yl]-carbonyl}amino)-imidazo[1,2-a]pyridine-2-carboxylate
CID 23120581
tert-butyl (2S)-2-[[2-(4-fluorophenyl)-6-[(4-fluorophenyl)-[2-(3-methylimidazol-4-yl)ethoxy]methyl]pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 57217918

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 155307592) is tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is CCOC(=O)c1[nH]c([C@@H]2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccn2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is SRUYFPXHXSEUTP-SANMLTNESA-N. The full InChI is InChI=1S/C34H36FN5O5/c1-5-44-32(42)29-28(38-30(39-29)26-8-6-7-19-40(26)33(43)45-34(2,3)4)22-9-11-23(12-10-22)31(41)37-27-20-24(17-18-36-27)21-13-15-25(35)16-14-21/h9-18,20,26H,5-8,19H2,1-4H3,(H,38,39)(H,36,37,41)/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 613.69 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155307592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).