(3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione

C32H35F3N6O6 — CID 146117058

IUPAC(3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione
SMILESO=C1[C@@H]2C[C@@H](OCc3cn(-c4ccc(O)cc4)nn3)CN2C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CN(C3CCOCC3)CCN12
InChIInChI=1S/C32H35F3N6O6/c33-32(34,35)20-1-6-29-27(13-20)30(43)40-17-26(46-18-21-15-41(37-36-21)23-2-4-25(42)5-3-23)14-28(40)31(44)39-10-9-38(16-24(39)19-47-29)22-7-11-45-12-8-22/h1-6,13,15,22,24,26,28,42H,7-12,14,16-19H2/t24-,26+,28-/m0/s1
InChIKeyVNMQKPKJILRCLW-YIOBJHAYSA-N
MW656.66 g/mol
LogP2.88
Rot. Bonds5

About (3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione

(3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione (PubChem CID 146117058) has the molecular formula C32H35F3N6O6 and a molecular weight of 656.66 g/mol. Its IUPAC name is (3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione.

Molecular Properties

Compound Name(3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione
PubChem CID146117058
Molecular FormulaC32H35F3N6O6
Molecular Weight656.66 g/mol
Exact Mass656.26
IUPAC Name(3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione
SMILESO=C1[C@@H]2C[C@@H](OCc3cn(-c4ccc(O)cc4)nn3)CN2C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CN(C3CCOCC3)CCN12
InChIInChI=1S/C32H35F3N6O6/c33-32(34,35)20-1-6-29-27(13-20)30(43)40-17-26(46-18-21-15-41(37-36-21)23-2-4-25(42)5-3-23)14-28(40)31(44)39-10-9-38(16-24(39)19-47-29)22-7-11-45-12-8-22/h1-6,13,15,22,24,26,28,42H,7-12,14,16-19H2/t24-,26+,28-/m0/s1
InChIKeyVNMQKPKJILRCLW-YIOBJHAYSA-N
XLogP2.88
TPSA122.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.66
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione with MolForge

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Related Compounds

N,N-diethyl-2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetamide
CID 146117458
N-[(3R)-1-[2-[(10R,12S,17S,18R)-10-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]acetyl]pyrrolidin-3-yl]acetamide
CID 146117466
2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]-N-propan-2-ylacetamide
CID 146117441
(5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
CID 146117242
2-[(10R,12S,17S,18R)-7,13-dioxo-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]-N-methyl-N-propylacetamide
CID 146117479
(10R,12S,17S,18R)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione
CID 146117478
2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
CID 62399576
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine
CID 130309424
N-[4-fluoro-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 167414008
(1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione
CID 154813235
1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone
CID 166282854
tert-butyl (11S)-2-oxo-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 171587842

Frequently Asked Questions

What is the IUPAC name of (3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione?
The IUPAC name of (3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione (CID 146117058) is (3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione.
What is the SMILES notation for (3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione?
The canonical SMILES for (3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione is O=C1[C@@H]2C[C@@H](OCc3cn(-c4ccc(O)cc4)nn3)CN2C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CN(C3CCOCC3)CCN12.
What is the InChIKey of (3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione?
The InChIKey is VNMQKPKJILRCLW-YIOBJHAYSA-N. The full InChI is InChI=1S/C32H35F3N6O6/c33-32(34,35)20-1-6-29-27(13-20)30(43)40-17-26(46-18-21-15-41(37-36-21)23-2-4-25(42)5-3-23)14-28(40)31(44)39-10-9-38(16-24(39)19-47-29)22-7-11-45-12-8-22/h1-6,13,15,22,24,26,28,42H,7-12,14,16-19H2/t24-,26+,28-/m0/s1.
What are the key properties of (3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione?
(3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione has a molecular weight of 656.66 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,17S)-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methoxy]-19-(oxan-4-yl)-11-(trifluoromethyl)-15-oxa-1,7,19-triazatetracyclo[15.4.0.03,7.09,14]henicosa-9(14),10,12-triene-2,8-dione is sourced from PubChem (CID 146117058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).