N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide

C32H41F4N3O2Si — CID 86722382

IUPACN-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide
SMILESCC[Si](CC)(CC)O[C@]1(C(F)(F)F)CC[C@@]2(CNC(C)=O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1
InChIInChI=1S/C32H41F4N3O2Si/c1-5-42(6-2,7-3)41-31(32(34,35)36)16-15-30(21-37-22(4)40)25(19-31)10-8-9-23-18-29-24(17-28(23)30)20-38-39(29)27-13-11-26(33)12-14-27/h11-14,17-18,20,25H,5-10,15-16,19,21H2,1-4H3,(H,37,40)/t25-,30+,31-/m1/s1
InChIKeyUCDVZFQJKRMPFX-SDDUWZMOSA-N
MW603.78 g/mol
LogP8.00
Rot. Bonds8

About N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide

N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide (PubChem CID 86722382) has the molecular formula C32H41F4N3O2Si and a molecular weight of 603.78 g/mol. Its IUPAC name is N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide
PubChem CID86722382
Molecular FormulaC32H41F4N3O2Si
Molecular Weight603.78 g/mol
Exact Mass603.29
IUPAC NameN-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide
SMILESCC[Si](CC)(CC)O[C@]1(C(F)(F)F)CC[C@@]2(CNC(C)=O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1
InChIInChI=1S/C32H41F4N3O2Si/c1-5-42(6-2,7-3)41-31(32(34,35)36)16-15-30(21-37-22(4)40)25(19-31)10-8-9-23-18-29-24(17-28(23)30)20-38-39(29)27-13-11-26(33)12-14-27/h11-14,17-18,20,25H,5-10,15-16,19,21H2,1-4H3,(H,37,40)/t25-,30+,31-/m1/s1
InChIKeyUCDVZFQJKRMPFX-SDDUWZMOSA-N
XLogP8.00
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.78
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide (CID 86722382) is N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide is CC[Si](CC)(CC)O[C@]1(C(F)(F)F)CC[C@@]2(CNC(C)=O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.
What is the InChIKey of N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide?
The InChIKey is UCDVZFQJKRMPFX-SDDUWZMOSA-N. The full InChI is InChI=1S/C32H41F4N3O2Si/c1-5-42(6-2,7-3)41-31(32(34,35)36)16-15-30(21-37-22(4)40)25(19-31)10-8-9-23-18-29-24(17-28(23)30)20-38-39(29)27-13-11-26(33)12-14-27/h11-14,17-18,20,25H,5-10,15-16,19,21H2,1-4H3,(H,37,40)/t25-,30+,31-/m1/s1.
What are the key properties of N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide?
N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide has a molecular weight of 603.78 g/mol, XLogP of 8.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide is sourced from PubChem (CID 86722382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).