trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate

C32H30F6N4O6 — CID 165378390

IUPACtrifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate
SMILESO=C(N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)[C@H](CCc2ccccc2)NC1=O)OC(F)(F)F
InChIInChI=1S/C32H30F6N4O6/c33-31(34,35)18-39-27(43)25-16-20-8-4-10-22(14-20)47-23-11-5-9-21(15-23)17-26(42-30(46)48-32(36,37)38)29(45)40-24(28(44)41-25)13-12-19-6-2-1-3-7-19/h1-11,14-15,24-26H,12-13,16-18H2,(H,39,43)(H,40,45)(H,41,44)(H,42,46)/t24-,25-,26-/m0/s1
InChIKeyCJXNJGIAEBJJDS-GSDHBNRESA-N
MW680.60 g/mol
LogP4.47
Rot. Bonds6

About trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate

trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate (PubChem CID 165378390) has the molecular formula C32H30F6N4O6 and a molecular weight of 680.60 g/mol. Its IUPAC name is trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate.

Molecular Properties

Compound Nametrifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate
PubChem CID165378390
Molecular FormulaC32H30F6N4O6
Molecular Weight680.60 g/mol
Exact Mass680.21
IUPAC Nametrifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate
SMILESO=C(N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)[C@H](CCc2ccccc2)NC1=O)OC(F)(F)F
InChIInChI=1S/C32H30F6N4O6/c33-31(34,35)18-39-27(43)25-16-20-8-4-10-22(14-20)47-23-11-5-9-21(15-23)17-26(42-30(46)48-32(36,37)38)29(45)40-24(28(44)41-25)13-12-19-6-2-1-3-7-19/h1-11,14-15,24-26H,12-13,16-18H2,(H,39,43)(H,40,45)(H,41,44)(H,42,46)/t24-,25-,26-/m0/s1
InChIKeyCJXNJGIAEBJJDS-GSDHBNRESA-N
XLogP4.47
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.60
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(9S,12S,15S)-9-[(4-methylphenyl)methylcarbamoyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate
CID 138550447
tert-butyl N-[(10S,13S,16S)-10-[(4-methylphenyl)methylcarbamoyl]-12,15-dioxo-13-(2-phenylethyl)-2-oxa-11,14-diazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-16-yl]carbamate
CID 138550009
(9S,12S,15S)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
CID 165378283
(12S)-9-acetamido-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxamide
CID 165378376
3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid
CID 68539085
benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate
CID 10147470
benzyl 2-[[3-[[(9S,12R,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate
CID 135746229
benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 20810492
tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate
CID 10842848
(9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid
CID 15975425
tert-butyl N-[(2S)-1-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-6-[[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carbonyl]amino]-1-oxohexan-2-yl]carbamate
CID 89226523
(12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
CID 138550129

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate?
The IUPAC name of trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate (CID 165378390) is trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate.
What is the SMILES notation for trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate?
The canonical SMILES for trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate is O=C(N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)[C@H](CCc2ccccc2)NC1=O)OC(F)(F)F.
What is the InChIKey of trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate?
The InChIKey is CJXNJGIAEBJJDS-GSDHBNRESA-N. The full InChI is InChI=1S/C32H30F6N4O6/c33-31(34,35)18-39-27(43)25-16-20-8-4-10-22(14-20)47-23-11-5-9-21(15-23)17-26(42-30(46)48-32(36,37)38)29(45)40-24(28(44)41-25)13-12-19-6-2-1-3-7-19/h1-11,14-15,24-26H,12-13,16-18H2,(H,39,43)(H,40,45)(H,41,44)(H,42,46)/t24-,25-,26-/m0/s1.
What are the key properties of trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate?
trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate has a molecular weight of 680.60 g/mol, XLogP of 4.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl N-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-9-(2,2,2-trifluoroethylcarbamoyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaen-15-yl]carbamate is sourced from PubChem (CID 165378390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).