[3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate

C50H65F3N6O10S2 — CID 144620057

IUPAC[3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate
SMILESCC(C)Oc1ccc(-c2cc(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)OC4(C(F)(F)F)CCCOC4)[C@H](C)C[C@H](C)CC/C=C\[C@@H]4CCCC4C(=O)NS(=O)(=O)C4(C)CC4)C3)cc(-c3cncs3)n2)cc1
InChIInChI=1S/C50H65F3N6O10S2/c1-30(2)67-35-16-14-34(15-17-35)39-23-36(24-40(56-39)42-26-55-29-70-42)68-37-25-41(44(54)60)59(27-37)46(62)43(57-47(63)69-49(50(51,52)53)18-9-21-66-28-49)32(4)22-31(3)10-6-7-11-33-12-8-13-38(33)45(61)58-71(64,65)48(5)19-20-48/h7,11,14-17,23-24,26,29-33,37-38,41,43H,6,8-10,12-13,18-22,25,27-28H2,1-5H3,(H2,54,60)(H,57,63)(H,58,61)/b11-7-/t31-,32-,33-,37-,38?,41+,43+,49?/m1/s1
InChIKeyBKDQVKQTKAMROW-ZKHFOIRHSA-N
MW1031.23 g/mol
LogP8.11
Rot. Bonds20

About [3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate

[3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate (PubChem CID 144620057) has the molecular formula C50H65F3N6O10S2 and a molecular weight of 1031.23 g/mol. Its IUPAC name is [3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate.

Molecular Properties

Compound Name[3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate
PubChem CID144620057
Molecular FormulaC50H65F3N6O10S2
Molecular Weight1031.23 g/mol
Exact Mass1030.42
IUPAC Name[3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate
SMILESCC(C)Oc1ccc(-c2cc(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)OC4(C(F)(F)F)CCCOC4)[C@H](C)C[C@H](C)CC/C=C\[C@@H]4CCCC4C(=O)NS(=O)(=O)C4(C)CC4)C3)cc(-c3cncs3)n2)cc1
InChIInChI=1S/C50H65F3N6O10S2/c1-30(2)67-35-16-14-34(15-17-35)39-23-36(24-40(56-39)42-26-55-29-70-42)68-37-25-41(44(54)60)59(27-37)46(62)43(57-47(63)69-49(50(51,52)53)18-9-21-66-28-49)32(4)22-31(3)10-6-7-11-33-12-8-13-38(33)45(61)58-71(64,65)48(5)19-20-48/h7,11,14-17,23-24,26,29-33,37-38,41,43H,6,8-10,12-13,18-22,25,27-28H2,1-5H3,(H2,54,60)(H,57,63)(H,58,61)/b11-7-/t31-,32-,33-,37-,38?,41+,43+,49?/m1/s1
InChIKeyBKDQVKQTKAMROW-ZKHFOIRHSA-N
XLogP8.11
TPSA218.44 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.23
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate with MolForge

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Related Compounds

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5S)-1-[(2S,4R)-2-carbamoyl-4-(4-ethoxy-6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate
CID 144697911
(3,3-difluoro-2-methylbutan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxypyrrolidin-1-yl]-9-[(1S)-2-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopentyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate
CID 144609687
[3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123659586
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-(4-methoxyphthalazin-1-yl)oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclohexyl]-3,5-dimethyl-1-oxonon-8-en-2-yl]carbamate
CID 162546113
[3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 74539345
[3-(trifluoromethyl)oxan-3-yl] 2-[(1S,4R,6S,7Z,11R,13S,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-12-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 159537027
(2S,4R)-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoyl]-4-[[2-(4-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 121382207
[5-carbamoyl-1-[9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 123142430
1-[2-(3,4-difluoroanilino)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 77424658
[(3R)-3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430107
(2S,4R)-4-[(2-cyclopropyl-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 121382129
(2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 121382213

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate?
The IUPAC name of [3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate (CID 144620057) is [3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate.
What is the SMILES notation for [3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate?
The canonical SMILES for [3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate is CC(C)Oc1ccc(-c2cc(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)OC4(C(F)(F)F)CCCOC4)[C@H](C)C[C@H](C)CC/C=C\[C@@H]4CCCC4C(=O)NS(=O)(=O)C4(C)CC4)C3)cc(-c3cncs3)n2)cc1.
What is the InChIKey of [3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate?
The InChIKey is BKDQVKQTKAMROW-ZKHFOIRHSA-N. The full InChI is InChI=1S/C50H65F3N6O10S2/c1-30(2)67-35-16-14-34(15-17-35)39-23-36(24-40(56-39)42-26-55-29-70-42)68-37-25-41(44(54)60)59(27-37)46(62)43(57-47(63)69-49(50(51,52)53)18-9-21-66-28-49)32(4)22-31(3)10-6-7-11-33-12-8-13-38(33)45(61)58-71(64,65)48(5)19-20-48/h7,11,14-17,23-24,26,29-33,37-38,41,43H,6,8-10,12-13,18-22,25,27-28H2,1-5H3,(H2,54,60)(H,57,63)(H,58,61)/b11-7-/t31-,32-,33-,37-,38?,41+,43+,49?/m1/s1.
What are the key properties of [3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate?
[3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate has a molecular weight of 1031.23 g/mol, XLogP of 8.11, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)oxan-3-yl] N-[(Z,2S,3R,5R)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3,5-dimethyl-9-[(1S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopentyl]-1-oxonon-8-en-2-yl]carbamate is sourced from PubChem (CID 144620057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).