(3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide

C27H31F3N2O7S — CID 10973935

IUPAC(3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide
SMILESCN(C)C(=O)C[C@@H](CS(=O)(=O)N1[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)OC[C@@H]21)C(F)(F)F
InChIInChI=1S/C27H31F3N2O7S/c1-31(2)22(33)13-19(27(28,29)30)16-40(34,35)32-20-14-36-25(17-9-5-3-6-10-17)38-23(20)24-21(32)15-37-26(39-24)18-11-7-4-8-12-18/h3-12,19-21,23-26H,13-16H2,1-2H3/t19-,20-,21-,23+,24+,25+,26+/m0/s1
InChIKeyUKQZBTCYXLPGFU-USWWNDPISA-N
MW584.61 g/mol
LogP3.25
Rot. Bonds7

About (3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide

(3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide (PubChem CID 10973935) has the molecular formula C27H31F3N2O7S and a molecular weight of 584.61 g/mol. Its IUPAC name is (3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide.

Molecular Properties

Compound Name(3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide
PubChem CID10973935
Molecular FormulaC27H31F3N2O7S
Molecular Weight584.61 g/mol
Exact Mass584.18
IUPAC Name(3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide
SMILESCN(C)C(=O)C[C@@H](CS(=O)(=O)N1[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)OC[C@@H]21)C(F)(F)F
InChIInChI=1S/C27H31F3N2O7S/c1-31(2)22(33)13-19(27(28,29)30)16-40(34,35)32-20-14-36-25(17-9-5-3-6-10-17)38-23(20)24-21(32)15-37-26(39-24)18-11-7-4-8-12-18/h3-12,19-21,23-26H,13-16H2,1-2H3/t19-,20-,21-,23+,24+,25+,26+/m0/s1
InChIKeyUKQZBTCYXLPGFU-USWWNDPISA-N
XLogP3.25
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.61
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide?
The IUPAC name of (3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide (CID 10973935) is (3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide.
What is the SMILES notation for (3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide?
The canonical SMILES for (3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide is CN(C)C(=O)C[C@@H](CS(=O)(=O)N1[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)OC[C@@H]21)C(F)(F)F.
What is the InChIKey of (3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide?
The InChIKey is UKQZBTCYXLPGFU-USWWNDPISA-N. The full InChI is InChI=1S/C27H31F3N2O7S/c1-31(2)22(33)13-19(27(28,29)30)16-40(34,35)32-20-14-36-25(17-9-5-3-6-10-17)38-23(20)24-21(32)15-37-26(39-24)18-11-7-4-8-12-18/h3-12,19-21,23-26H,13-16H2,1-2H3/t19-,20-,21-,23+,24+,25+,26+/m0/s1.
What are the key properties of (3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide?
(3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide has a molecular weight of 584.61 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]sulfonylmethyl]-4,4,4-trifluoro-N,N-dimethylbutanamide is sourced from PubChem (CID 10973935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).