tert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate

C39H43F3N4O4S — CID 121450890

IUPACtert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1=O
InChIInChI=1S/C39H43F3N4O4S/c1-8-25-11-10-12-26(9-2)33(25)46-32(21-24(3)4)29(35(47)44-17-19-45(20-18-44)37(49)50-38(5,6)7)22-30(36(46)48)34-43-31(23-51-34)27-13-15-28(16-14-27)39(40,41)42/h10-16,21-23H,8-9,17-20H2,1-7H3
InChIKeyNMCRVSGMQVKNQI-UHFFFAOYSA-N
MW720.86 g/mol
LogP8.89
Rot. Bonds7

About tert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 121450890) has the molecular formula C39H43F3N4O4S and a molecular weight of 720.86 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID121450890
Molecular FormulaC39H43F3N4O4S
Molecular Weight720.86 g/mol
Exact Mass720.30
IUPAC Nametert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1=O
InChIInChI=1S/C39H43F3N4O4S/c1-8-25-11-10-12-26(9-2)33(25)46-32(21-24(3)4)29(35(47)44-17-19-45(20-18-44)37(49)50-38(5,6)7)22-30(36(46)48)34-43-31(23-51-34)27-13-15-28(16-14-27)39(40,41)42/h10-16,21-23H,8-9,17-20H2,1-7H3
InChIKeyNMCRVSGMQVKNQI-UHFFFAOYSA-N
XLogP8.89
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.86
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 121450890) is tert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate is CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1=O.
What is the InChIKey of tert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is NMCRVSGMQVKNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F3N4O4S/c1-8-25-11-10-12-26(9-2)33(25)46-32(21-24(3)4)29(35(47)44-17-19-45(20-18-44)37(49)50-38(5,6)7)22-30(36(46)48)34-43-31(23-51-34)27-13-15-28(16-14-27)39(40,41)42/h10-16,21-23H,8-9,17-20H2,1-7H3.
What are the key properties of tert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 720.86 g/mol, XLogP of 8.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 121450890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).