(4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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

C60H72F14N8O5Si2 — CID 87253398

IUPAC(4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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
SMILESCC(C)(C)[Si](C)(C)OC(c1ccc(CN2CCN(C(=O)c3ccc(N)c(F)c3)CC2)cc1)(C(F)(F)F)C(F)(F)F.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
InChIInChI=1S/C33H38F7N5O3Si.C27H34F7N3O2Si/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;1-24(2,3)40(4,5)39-25(26(29,30)31,27(32,33)34)20-9-6-18(7-10-20)17-36-12-14-37(15-13-36)23(38)19-8-11-22(35)21(28)16-19/h6-15,20H,16-19,21H2,1-5H3,(H2,41,42,43,47);6-11,16H,12-15,17,35H2,1-5H3
InChIKeySVDUDADQZLAZHO-UHFFFAOYSA-N
MW1307.43 g/mol
LogP14.87
Rot. Bonds14

About (4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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

(4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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 87253398) has the molecular formula C60H72F14N8O5Si2 and a molecular weight of 1307.43 g/mol. Its IUPAC name is (4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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 Name(4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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 CID87253398
Molecular FormulaC60H72F14N8O5Si2
Molecular Weight1307.43 g/mol
Exact Mass1306.49
IUPAC Name(4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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
SMILESCC(C)(C)[Si](C)(C)OC(c1ccc(CN2CCN(C(=O)c3ccc(N)c(F)c3)CC2)cc1)(C(F)(F)F)C(F)(F)F.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
InChIInChI=1S/C33H38F7N5O3Si.C27H34F7N3O2Si/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;1-24(2,3)40(4,5)39-25(26(29,30)31,27(32,33)34)20-9-6-18(7-10-20)17-36-12-14-37(15-13-36)23(38)19-8-11-22(35)21(28)16-19/h6-15,20H,16-19,21H2,1-5H3,(H2,41,42,43,47);6-11,16H,12-15,17,35H2,1-5H3
InChIKeySVDUDADQZLAZHO-UHFFFAOYSA-N
XLogP14.87
TPSA145.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.43
LogP ≤ 514.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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 (4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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 (4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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 87253398) is (4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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 (4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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 (4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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(N)c(F)c3)CC2)cc1)(C(F)(F)F)C(F)(F)F.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 (4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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 SVDUDADQZLAZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F7N5O3Si.C27H34F7N3O2Si/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;1-24(2,3)40(4,5)39-25(26(29,30)31,27(32,33)34)20-9-6-18(7-10-20)17-36-12-14-37(15-13-36)23(38)19-8-11-22(35)21(28)16-19/h6-15,20H,16-19,21H2,1-5H3,(H2,41,42,43,47);6-11,16H,12-15,17,35H2,1-5H3.
What are the key properties of (4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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?
(4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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 1307.43 g/mol, XLogP of 14.87, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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 87253398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).