tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate

C54H66F12N6O9 — CID 158773950

IUPACtert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
SMILESC#CC(=O)C[C@H]1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@@H](CC)N1C(=O)OC(C)(C)C.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H](Cc2ccn[nH]2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H34F6N4O4.C27H32F6N2O5/c1-6-20-13-21(14-22(12-19-7-8-34-35-19)37(20)24(39)41-25(2,3)4)36(23(38)40-5)15-16-9-17(26(28,29)30)11-18(10-16)27(31,32)33;1-7-19-12-20(13-21(14-22(36)8-2)35(19)24(38)40-25(3,4)5)34(23(37)39-6)15-16-9-17(26(28,29)30)11-18(10-16)27(31,32)33/h7-11,20-22H,6,12-15H2,1-5H3,(H,34,35);2,9-11,19-21H,7,12-15H2,1,3-6H3/t20-,21+,22+;19-,20+,21-/m11/s1
InChIKeyIQFSCOWCNKXTRJ-XHXUHIKDSA-N
MW1171.13 g/mol
LogP13.24
Rot. Bonds12

About tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate

tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate (PubChem CID 158773950) has the molecular formula C54H66F12N6O9 and a molecular weight of 1171.13 g/mol. Its IUPAC name is tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
PubChem CID158773950
Molecular FormulaC54H66F12N6O9
Molecular Weight1171.13 g/mol
Exact Mass1170.47
IUPAC Nametert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
SMILESC#CC(=O)C[C@H]1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@@H](CC)N1C(=O)OC(C)(C)C.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H](Cc2ccn[nH]2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H34F6N4O4.C27H32F6N2O5/c1-6-20-13-21(14-22(12-19-7-8-34-35-19)37(20)24(39)41-25(2,3)4)36(23(38)40-5)15-16-9-17(26(28,29)30)11-18(10-16)27(31,32)33;1-7-19-12-20(13-21(14-22(36)8-2)35(19)24(38)40-25(3,4)5)34(23(37)39-6)15-16-9-17(26(28,29)30)11-18(10-16)27(31,32)33/h7-11,20-22H,6,12-15H2,1-5H3,(H,34,35);2,9-11,19-21H,7,12-15H2,1,3-6H3/t20-,21+,22+;19-,20+,21-/m11/s1
InChIKeyIQFSCOWCNKXTRJ-XHXUHIKDSA-N
XLogP13.24
TPSA163.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.13
LogP ≤ 513.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate with MolForge

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Related Compounds

2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 86636085
tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxylate
CID 89130592
tert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate
CID 25005023
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87151963
tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate
CID 76675986
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-[(2-methylphenyl)methyl]piperidine-1-carboxylate
CID 76675869
tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 76593111
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87152429
tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54291223
tert-butyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 143801964
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
CID 11657293
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 16755693

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate (CID 158773950) is tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate is C#CC(=O)C[C@H]1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@@H](CC)N1C(=O)OC(C)(C)C.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H](Cc2ccn[nH]2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate?
The InChIKey is IQFSCOWCNKXTRJ-XHXUHIKDSA-N. The full InChI is InChI=1S/C27H34F6N4O4.C27H32F6N2O5/c1-6-20-13-21(14-22(12-19-7-8-34-35-19)37(20)24(39)41-25(2,3)4)36(23(38)40-5)15-16-9-17(26(28,29)30)11-18(10-16)27(31,32)33;1-7-19-12-20(13-21(14-22(36)8-2)35(19)24(38)40-25(3,4)5)34(23(37)39-6)15-16-9-17(26(28,29)30)11-18(10-16)27(31,32)33/h7-11,20-22H,6,12-15H2,1-5H3,(H,34,35);2,9-11,19-21H,7,12-15H2,1,3-6H3/t20-,21+,22+;19-,20+,21-/m11/s1.
What are the key properties of tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate?
tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate has a molecular weight of 1171.13 g/mol, XLogP of 13.24, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(2-oxobut-3-ynyl)piperidine-1-carboxylate;tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 158773950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).