1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea

C33H38F7N5O3Si — CID 59175837

IUPAC1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea
SMILESCC(C)(C)[Si](C)(C)OC(c1ccc(CN2CCN(C(=O)c3ccc(NC(=O)Nc4ccccn4)c(F)c3)CC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C33H38F7N5O3Si/c1-30(2,3)49(4,5)48-31(32(35,36)37,33(38,39)40)24-12-9-22(10-13-24)21-44-16-18-45(19-17-44)28(46)23-11-14-26(25(34)20-23)42-29(47)43-27-8-6-7-15-41-27/h6-15,20H,16-19,21H2,1-5H3,(H2,41,42,43,47)
InChIKeyKKRICMOIKRCBDH-UHFFFAOYSA-N
MW713.77 g/mol
LogP8.16
Rot. Bonds8

About 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea

1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea (PubChem CID 59175837) has the molecular formula C33H38F7N5O3Si and a molecular weight of 713.77 g/mol. Its IUPAC name is 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea
PubChem CID59175837
Molecular FormulaC33H38F7N5O3Si
Molecular Weight713.77 g/mol
Exact Mass713.26
IUPAC Name1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea
SMILESCC(C)(C)[Si](C)(C)OC(c1ccc(CN2CCN(C(=O)c3ccc(NC(=O)Nc4ccccn4)c(F)c3)CC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C33H38F7N5O3Si/c1-30(2,3)49(4,5)48-31(32(35,36)37,33(38,39)40)24-12-9-22(10-13-24)21-44-16-18-45(19-17-44)28(46)23-11-14-26(25(34)20-23)42-29(47)43-27-8-6-7-15-41-27/h6-15,20H,16-19,21H2,1-5H3,(H2,41,42,43,47)
InChIKeyKKRICMOIKRCBDH-UHFFFAOYSA-N
XLogP8.16
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.77
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea?
The IUPAC name of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea (CID 59175837) is 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea.
What is the SMILES notation for 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea?
The canonical SMILES for 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea is CC(C)(C)[Si](C)(C)OC(c1ccc(CN2CCN(C(=O)c3ccc(NC(=O)Nc4ccccn4)c(F)c3)CC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea?
The InChIKey is KKRICMOIKRCBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F7N5O3Si/c1-30(2,3)49(4,5)48-31(32(35,36)37,33(38,39)40)24-12-9-22(10-13-24)21-44-16-18-45(19-17-44)28(46)23-11-14-26(25(34)20-23)42-29(47)43-27-8-6-7-15-41-27/h6-15,20H,16-19,21H2,1-5H3,(H2,41,42,43,47).
What are the key properties of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea?
1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea has a molecular weight of 713.77 g/mol, XLogP of 8.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea is sourced from PubChem (CID 59175837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).