CID 174092830

C53H66F3N9O8Si2 — CID 174092830

IUPAC—

SMILESCO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cnc(o1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1([Si])CCN(C(=O)C#CC(C)(C)N(C)C)C1)C(=O)N1CCC[C@@]([Si])(N1)C(=O)OCC(C)(C)C2

InChIInChI=1S/C53H66F3N9O8Si2/c1-31(2)43(62(10)47(69)51(74)20-23-63(28-51)41(66)17-19-50(6,7)61(8)9)45(67)59-37-25-40-58-27-39(73-40)33-15-16-38-35(24-33)36(26-49(4,5)30-72-48(70)52(75)18-13-22-65(60-52)46(37)68)44(64(38)29-53(54,55)56)34-14-12-21-57-42(34)32(3)71-11/h12,14-16,21,24,27,31-32,37,43,60H,13,18,20,22-23,25-26,28-30H2,1-11H3,(H,59,67)/t32-,37-,43-,51?,52-/m0/s1

InChIKeyXIAZAJARDRUWTL-NUAVOVMNSA-N

MW1070.33 g/mol

LogP5.16

Rot. Bonds10

About CID 174092830

CID 174092830 (PubChem CID 174092830) has the molecular formula C53H66F3N9O8Si2 and a molecular weight of 1070.33 g/mol.

Molecular Properties

Compound Name	CID 174092830
PubChem CID	174092830
Molecular Formula	C53H66F3N9O8Si2
Molecular Weight	1070.33 g/mol
Exact Mass	1069.45
IUPAC Name	—
SMILES	CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cnc(o1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1([Si])CCN(C(=O)C#CC(C)(C)N(C)C)C1)C(=O)N1CCC[C@@]([Si])(N1)C(=O)OCC(C)(C)C2
InChI	InChI=1S/C53H66F3N9O8Si2/c1-31(2)43(62(10)47(69)51(74)20-23-63(28-51)41(66)17-19-50(6,7)61(8)9)45(67)59-37-25-40-58-27-39(73-40)33-15-16-38-35(24-33)36(26-49(4,5)30-72-48(70)52(75)18-13-22-65(60-52)46(37)68)44(64(38)29-53(54,55)56)34-14-12-21-57-42(34)32(3)71-11/h12,14-16,21,24,27,31-32,37,43,60H,13,18,20,22-23,25-26,28-30H2,1-11H3,(H,59,67)/t32-,37-,43-,51?,52-/m0/s1
InChIKey	XIAZAJARDRUWTL-NUAVOVMNSA-N
XLogP	5.16
TPSA	184.68 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	10
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.33
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 174092830?

The IUPAC name of CID 174092830 (CID 174092830) is not available.

What is the SMILES notation for CID 174092830?

The canonical SMILES for CID 174092830 is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cnc(o1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1([Si])CCN(C(=O)C#CC(C)(C)N(C)C)C1)C(=O)N1CCC[C@@]([Si])(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of CID 174092830?

The InChIKey is XIAZAJARDRUWTL-NUAVOVMNSA-N. The full InChI is InChI=1S/C53H66F3N9O8Si2/c1-31(2)43(62(10)47(69)51(74)20-23-63(28-51)41(66)17-19-50(6,7)61(8)9)45(67)59-37-25-40-58-27-39(73-40)33-15-16-38-35(24-33)36(26-49(4,5)30-72-48(70)52(75)18-13-22-65(60-52)46(37)68)44(64(38)29-53(54,55)56)34-14-12-21-57-42(34)32(3)71-11/h12,14-16,21,24,27,31-32,37,43,60H,13,18,20,22-23,25-26,28-30H2,1-11H3,(H,59,67)/t32-,37-,43-,51?,52-/m0/s1.

What are the key properties of CID 174092830?

CID 174092830 has a molecular weight of 1070.33 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174092830 is sourced from PubChem (CID 174092830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).