1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C45H44F3N5O7S — CID 143947259

IUPAC1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESCc1ccc(-c2ccccc2)cc1.O=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)NCC(=O)N[C@H](Cc2ccccc2C(F)(F)F)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C32H32F3N5O7S.C13H12/c33-32(34,35)22-6-2-1-4-19(22)15-23-30(45)40-25(31(46)47)14-18-7-9-20(10-8-18)37-26(41)11-12-27(42)38-24(16-21-5-3-13-48-21)29(44)36-17-28(43)39-23;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h1-10,13,23-25H,11-12,14-17H2,(H,36,44)(H,37,41)(H,38,42)(H,39,43)(H,40,45)(H,46,47);2-10H,1H3/t23-,24-,25+;/m1./s1
InChIKeyICGWECJISLLEPP-JEHCJLHBSA-N
MW855.94 g/mol
LogP5.84
Rot. Bonds6

About 1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 143947259) has the molecular formula C45H44F3N5O7S and a molecular weight of 855.94 g/mol. Its IUPAC name is 1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID143947259
Molecular FormulaC45H44F3N5O7S
Molecular Weight855.94 g/mol
Exact Mass855.29
IUPAC Name1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESCc1ccc(-c2ccccc2)cc1.O=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)NCC(=O)N[C@H](Cc2ccccc2C(F)(F)F)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C32H32F3N5O7S.C13H12/c33-32(34,35)22-6-2-1-4-19(22)15-23-30(45)40-25(31(46)47)14-18-7-9-20(10-8-18)37-26(41)11-12-27(42)38-24(16-21-5-3-13-48-21)29(44)36-17-28(43)39-23;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h1-10,13,23-25H,11-12,14-17H2,(H,36,44)(H,37,41)(H,38,42)(H,39,43)(H,40,45)(H,46,47);2-10H,1H3/t23-,24-,25+;/m1./s1
InChIKeyICGWECJISLLEPP-JEHCJLHBSA-N
XLogP5.84
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.94
LogP ≤ 55.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of 1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 143947259) is 1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for 1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for 1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is Cc1ccc(-c2ccccc2)cc1.O=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)NCC(=O)N[C@H](Cc2ccccc2C(F)(F)F)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1.
What is the InChIKey of 1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is ICGWECJISLLEPP-JEHCJLHBSA-N. The full InChI is InChI=1S/C32H32F3N5O7S.C13H12/c33-32(34,35)22-6-2-1-4-19(22)15-23-30(45)40-25(31(46)47)14-18-7-9-20(10-8-18)37-26(41)11-12-27(42)38-24(16-21-5-3-13-48-21)29(44)36-17-28(43)39-23;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h1-10,13,23-25H,11-12,14-17H2,(H,36,44)(H,37,41)(H,38,42)(H,39,43)(H,40,45)(H,46,47);2-10H,1H3/t23-,24-,25+;/m1./s1.
What are the key properties of 1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 855.94 g/mol, XLogP of 5.84, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenylbenzene;(8R,14R,17S)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-14-[[2-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 143947259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).