(5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol

C28H19ClF6N6O4S — CID 168949619

IUPAC(5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol
SMILESCc1nc([C@@H]2OC3C(O)COC34C(C2O)C4n2cc(-c3cc4scnc4c(F)c3F)cn2)n(-c2cc(Cl)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H19ClF6N6O4S/c1-9-38-26(41(39-9)15-4-13(29)14(30)3-12(15)28(33,34)35)23-22(43)18-24(27(18)25(45-23)16(42)7-44-27)40-6-10(5-37-40)11-2-17-21(36-8-46-17)20(32)19(11)31/h2-6,8,16,18,22-25,42-43H,7H2,1H3/t16?,18?,22?,23-,24?,25?,27?/m1/s1
InChIKeyTVHMKWPXCUNIKH-WXVYKNNWSA-N
MW685.01 g/mol
LogP4.94
Rot. Bonds4

About (5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol

(5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol (PubChem CID 168949619) has the molecular formula C28H19ClF6N6O4S and a molecular weight of 685.01 g/mol. Its IUPAC name is (5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol.

Molecular Properties

Compound Name(5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol
PubChem CID168949619
Molecular FormulaC28H19ClF6N6O4S
Molecular Weight685.01 g/mol
Exact Mass684.08
IUPAC Name(5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol
SMILESCc1nc([C@@H]2OC3C(O)COC34C(C2O)C4n2cc(-c3cc4scnc4c(F)c3F)cn2)n(-c2cc(Cl)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H19ClF6N6O4S/c1-9-38-26(41(39-9)15-4-13(29)14(30)3-12(15)28(33,34)35)23-22(43)18-24(27(18)25(45-23)16(42)7-44-27)40-6-10(5-37-40)11-2-17-21(36-8-46-17)20(32)19(11)31/h2-6,8,16,18,22-25,42-43H,7H2,1H3/t16?,18?,22?,23-,24?,25?,27?/m1/s1
InChIKeyTVHMKWPXCUNIKH-WXVYKNNWSA-N
XLogP4.94
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.01
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol with MolForge

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Related Compounds

(2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol
CID 174084171
[(5S,7aR)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-[(Z)-3-amino-2-(4-chloro-5,6-difluoro-1,3-benzothiazol-7-yl)prop-2-enylidene]azanium
CID 168949668
(2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol
CID 164563167
2-chloro-5-[1-[(2S,3S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile
CID 174084488
3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide
CID 168949827
5-chloro-3-[5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide
CID 174084472
3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile
CID 174020454
7-amino-5-[2-[4-chloro-7-(trifluoromethyl)-1,3-benzothiazol-6-yl]-5-methyl-1,2,4-triazol-3-yl]-10-phenyl-1,4,9,2-trioxazecan-6-ol
CID 168949703
(2S,3R,4R,5R,6R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol
CID 175500893
(5S,7aR)-7-[3-benzyl-4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
CID 174020435
(5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-[3-phenyl-4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
CID 174020440
(2S,3R,4R,5R,6R)-2-[2-(4-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol
CID 175500939

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol?
The IUPAC name of (5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol (CID 168949619) is (5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol.
What is the SMILES notation for (5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol?
The canonical SMILES for (5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol is Cc1nc([C@@H]2OC3C(O)COC34C(C2O)C4n2cc(-c3cc4scnc4c(F)c3F)cn2)n(-c2cc(Cl)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of (5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol?
The InChIKey is TVHMKWPXCUNIKH-WXVYKNNWSA-N. The full InChI is InChI=1S/C28H19ClF6N6O4S/c1-9-38-26(41(39-9)15-4-13(29)14(30)3-12(15)28(33,34)35)23-22(43)18-24(27(18)25(45-23)16(42)7-44-27)40-6-10(5-37-40)11-2-17-21(36-8-46-17)20(32)19(11)31/h2-6,8,16,18,22-25,42-43H,7H2,1H3/t16?,18?,22?,23-,24?,25?,27?/m1/s1.
What are the key properties of (5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol?
(5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol has a molecular weight of 685.01 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[5-chloro-4-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6,10-dioxatricyclo[5.3.0.01,3]decane-4,8-diol is sourced from PubChem (CID 168949619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).