tert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate

C29H33F3N6O6S — CID 58312838

IUPACtert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)NCc1cccc(OC(F)(F)F)c1)C1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1
InChIInChI=1S/C29H33F3N6O6S/c1-28(2,3)44-26(41)36-21(15-23(39)34-16-17-5-4-6-20(13-17)43-29(30,31)32)18-8-11-38(12-9-18)25-33-10-7-19(35-25)14-22-24(40)37-27(42)45-22/h4-7,10,13-14,18,21H,8-9,11-12,15-16H2,1-3H3,(H,34,39)(H,36,41)(H,37,40,42)/b22-14-
InChIKeyMXRKJEWDWHVAPZ-HMAPJEAMSA-N
MW650.68 g/mol
LogP4.52
Rot. Bonds9

About tert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate

tert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate (PubChem CID 58312838) has the molecular formula C29H33F3N6O6S and a molecular weight of 650.68 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate
PubChem CID58312838
Molecular FormulaC29H33F3N6O6S
Molecular Weight650.68 g/mol
Exact Mass650.21
IUPAC Nametert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)NCc1cccc(OC(F)(F)F)c1)C1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1
InChIInChI=1S/C29H33F3N6O6S/c1-28(2,3)44-26(41)36-21(15-23(39)34-16-17-5-4-6-20(13-17)43-29(30,31)32)18-8-11-38(12-9-18)25-33-10-7-19(35-25)14-22-24(40)37-27(42)45-22/h4-7,10,13-14,18,21H,8-9,11-12,15-16H2,1-3H3,(H,34,39)(H,36,41)(H,37,40,42)/b22-14-
InChIKeyMXRKJEWDWHVAPZ-HMAPJEAMSA-N
XLogP4.52
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.68
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate (CID 58312838) is tert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)NCc1cccc(OC(F)(F)F)c1)C1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate?
The InChIKey is MXRKJEWDWHVAPZ-HMAPJEAMSA-N. The full InChI is InChI=1S/C29H33F3N6O6S/c1-28(2,3)44-26(41)36-21(15-23(39)34-16-17-5-4-6-20(13-17)43-29(30,31)32)18-8-11-38(12-9-18)25-33-10-7-19(35-25)14-22-24(40)37-27(42)45-22/h4-7,10,13-14,18,21H,8-9,11-12,15-16H2,1-3H3,(H,34,39)(H,36,41)(H,37,40,42)/b22-14-.
What are the key properties of tert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate?
tert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate has a molecular weight of 650.68 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate is sourced from PubChem (CID 58312838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).