(3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C22H21F4N3O5 — CID 130333645

IUPAC(3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCC[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4C(F)(F)F)cn3C[C@H]2O1
InChIInChI=1S/C22H21F4N3O5/c1-2-13-5-6-29-16(34-13)10-28-9-14(18(30)19(31)17(28)21(29)33)20(32)27-8-11-3-4-12(23)7-15(11)22(24,25)26/h3-4,7,9,13,16,31H,2,5-6,8,10H2,1H3,(H,27,32)/t13-,16+/m0/s1
InChIKeyIILLOYSLFPMPHI-XJKSGUPXSA-N
MW483.42 g/mol
LogP2.62
Rot. Bonds4

About (3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

(3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 130333645) has the molecular formula C22H21F4N3O5 and a molecular weight of 483.42 g/mol. Its IUPAC name is (3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID130333645
Molecular FormulaC22H21F4N3O5
Molecular Weight483.42 g/mol
Exact Mass483.14
IUPAC Name(3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCC[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4C(F)(F)F)cn3C[C@H]2O1
InChIInChI=1S/C22H21F4N3O5/c1-2-13-5-6-29-16(34-13)10-28-9-14(18(30)19(31)17(28)21(29)33)20(32)27-8-11-3-4-12(23)7-15(11)22(24,25)26/h3-4,7,9,13,16,31H,2,5-6,8,10H2,1H3,(H,27,32)/t13-,16+/m0/s1
InChIKeyIILLOYSLFPMPHI-XJKSGUPXSA-N
XLogP2.62
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide with MolForge

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Related Compounds

(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596615
(3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 91565419
(3S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596574
(10S,12R)-N-[(2,4-difluorophenyl)methyl]-12-ethyl-4-hydroxy-2,5,11-trioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 118306414
(10S,16S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 90287506
(1S,11R,13S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14-methyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328406
(10S,12S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5,11-trioxo-12-propan-2-yl-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 118306402
N-[(4-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 146357717
(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015
(10R)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 130237708
(5S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713672

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 130333645) is (3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is CC[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4C(F)(F)F)cn3C[C@H]2O1.
What is the InChIKey of (3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is IILLOYSLFPMPHI-XJKSGUPXSA-N. The full InChI is InChI=1S/C22H21F4N3O5/c1-2-13-5-6-29-16(34-13)10-28-9-14(18(30)19(31)17(28)21(29)33)20(32)27-8-11-3-4-12(23)7-15(11)22(24,25)26/h3-4,7,9,13,16,31H,2,5-6,8,10H2,1H3,(H,27,32)/t13-,16+/m0/s1.
What are the key properties of (3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
(3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 483.42 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-ethyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 130333645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).