3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide

C24H36F3N5O3SSi — CID 67999275

IUPAC3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide
SMILESC[C@@H]1C[C@H](N(C)S(=O)(=O)CCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C24H36F3N5O3SSi/c1-17-12-18(30(2)36(33,34)10-7-24(25,26)27)13-19(17)21-14-28-22-15-29-23-20(32(21)22)6-8-31(23)16-35-9-11-37(3,4)5/h6,8,14-15,17-19H,7,9-13,16H2,1-5H3/t17-,18+,19+/m1/s1
InChIKeyUNWHGCCQPDNXNT-QYZOEREBSA-N
MW559.73 g/mol
LogP5.09
Rot. Bonds10

About 3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide

3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide (PubChem CID 67999275) has the molecular formula C24H36F3N5O3SSi and a molecular weight of 559.73 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide
PubChem CID67999275
Molecular FormulaC24H36F3N5O3SSi
Molecular Weight559.73 g/mol
Exact Mass559.23
IUPAC Name3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide
SMILESC[C@@H]1C[C@H](N(C)S(=O)(=O)CCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C24H36F3N5O3SSi/c1-17-12-18(30(2)36(33,34)10-7-24(25,26)27)13-19(17)21-14-28-22-15-29-23-20(32(21)22)6-8-31(23)16-35-9-11-37(3,4)5/h6,8,14-15,17-19H,7,9-13,16H2,1-5H3/t17-,18+,19+/m1/s1
InChIKeyUNWHGCCQPDNXNT-QYZOEREBSA-N
XLogP5.09
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide (CID 67999275) is 3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide is C[C@@H]1C[C@H](N(C)S(=O)(=O)CCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COCC[Si](C)(C)C)n12.
What is the InChIKey of 3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide?
The InChIKey is UNWHGCCQPDNXNT-QYZOEREBSA-N. The full InChI is InChI=1S/C24H36F3N5O3SSi/c1-17-12-18(30(2)36(33,34)10-7-24(25,26)27)13-19(17)21-14-28-22-15-29-23-20(32(21)22)6-8-31(23)16-35-9-11-37(3,4)5/h6,8,14-15,17-19H,7,9-13,16H2,1-5H3/t17-,18+,19+/m1/s1.
What are the key properties of 3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide has a molecular weight of 559.73 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-methyl-N-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide is sourced from PubChem (CID 67999275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).