N-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide

C55H41F63N2O2Si — CID 10582448

IUPACN-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide
SMILESCCCN(C(=O)c1ccc([Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C55H41F63N2O2Si/c1-7-15-120(22(19(2)3)23(121)119-25(4,5)6)24(122)20-8-10-21(11-9-20)123(16-12-26(56,57)29(62,63)32(68,69)35(74,75)38(80,81)41(86,87)44(92,93)47(98,99)50(104,105)53(110,111)112,17-13-27(58,59)30(64,65)33(70,71)36(76,77)39(82,83)42(88,89)45(94,95)48(100,101)51(106,107)54(113,114)115)18-14-28(60,61)31(66,67)34(72,73)37(78,79)40(84,85)43(90,91)46(96,97)49(102,103)52(108,109)55(116,117)118/h8-11,19,22H,7,12-18H2,1-6H3,(H,119,121)
InChIKeyOTLXOSIEXOBXHU-UHFFFAOYSA-N
MW1986.91 g/mol
LogP25.14
Rot. Bonds40

About N-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide

N-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide (PubChem CID 10582448) has the molecular formula C55H41F63N2O2Si and a molecular weight of 1986.91 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide
PubChem CID10582448
Molecular FormulaC55H41F63N2O2Si
Molecular Weight1986.91 g/mol
Exact Mass1986.19
IUPAC NameN-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide
SMILESCCCN(C(=O)c1ccc([Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C55H41F63N2O2Si/c1-7-15-120(22(19(2)3)23(121)119-25(4,5)6)24(122)20-8-10-21(11-9-20)123(16-12-26(56,57)29(62,63)32(68,69)35(74,75)38(80,81)41(86,87)44(92,93)47(98,99)50(104,105)53(110,111)112,17-13-27(58,59)30(64,65)33(70,71)36(76,77)39(82,83)42(88,89)45(94,95)48(100,101)51(106,107)54(113,114)115)18-14-28(60,61)31(66,67)34(72,73)37(78,79)40(84,85)43(90,91)46(96,97)49(102,103)52(108,109)55(116,117)118/h8-11,19,22H,7,12-18H2,1-6H3,(H,119,121)
InChIKeyOTLXOSIEXOBXHU-UHFFFAOYSA-N
XLogP25.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001986.91
LogP ≤ 525.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide?
The IUPAC name of N-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide (CID 10582448) is N-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide.
What is the SMILES notation for N-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide?
The canonical SMILES for N-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide is CCCN(C(=O)c1ccc([Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(C(=O)NC(C)(C)C)C(C)C.
What is the InChIKey of N-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide?
The InChIKey is OTLXOSIEXOBXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41F63N2O2Si/c1-7-15-120(22(19(2)3)23(121)119-25(4,5)6)24(122)20-8-10-21(11-9-20)123(16-12-26(56,57)29(62,63)32(68,69)35(74,75)38(80,81)41(86,87)44(92,93)47(98,99)50(104,105)53(110,111)112,17-13-27(58,59)30(64,65)33(70,71)36(76,77)39(82,83)42(88,89)45(94,95)48(100,101)51(106,107)54(113,114)115)18-14-28(60,61)31(66,67)34(72,73)37(78,79)40(84,85)43(90,91)46(96,97)49(102,103)52(108,109)55(116,117)118/h8-11,19,22H,7,12-18H2,1-6H3,(H,119,121).
What are the key properties of N-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide?
N-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide has a molecular weight of 1986.91 g/mol, XLogP of 25.14, 40 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]-N-propyl-4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzamide is sourced from PubChem (CID 10582448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).