(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

C33H26ClF6N5O4 — CID 174020435

IUPAC(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
SMILESCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)c(Cc4ccccc4)n3)C2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C33H26ClF6N5O4/c1-15-41-32(45(42-15)24-12-18(34)7-8-20(24)33(38,39)40)31-28(47)27(30-29(49-31)25(46)14-48-30)44-13-19(17-10-21(35)26(37)22(36)11-17)23(43-44)9-16-5-3-2-4-6-16/h2-8,10-13,25,27-31,46-47H,9,14H2,1H3/t25?,27?,28?,29?,30-,31-/m1/s1
InChIKeyPQNCSIAITOXINU-ILEGPRFJSA-N
MW706.04 g/mol
LogP5.92
Rot. Bonds6

About (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

(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 (PubChem CID 174020435) has the molecular formula C33H26ClF6N5O4 and a molecular weight of 706.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174020435
Molecular FormulaC33H26ClF6N5O4
Molecular Weight706.04 g/mol
Exact Mass705.16
IUPAC Name(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
SMILESCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)c(Cc4ccccc4)n3)C2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C33H26ClF6N5O4/c1-15-41-32(45(42-15)24-12-18(34)7-8-20(24)33(38,39)40)31-28(47)27(30-29(49-31)25(46)14-48-30)44-13-19(17-10-21(35)26(37)22(36)11-17)23(43-44)9-16-5-3-2-4-6-16/h2-8,10-13,25,27-31,46-47H,9,14H2,1H3/t25?,27?,28?,29?,30-,31-/m1/s1
InChIKeyPQNCSIAITOXINU-ILEGPRFJSA-N
XLogP5.92
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.04
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)c(Cc4ccccc4)n3)C2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1.
What is the InChIKey of (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?
The InChIKey is PQNCSIAITOXINU-ILEGPRFJSA-N. The full InChI is InChI=1S/C33H26ClF6N5O4/c1-15-41-32(45(42-15)24-12-18(34)7-8-20(24)33(38,39)40)31-28(47)27(30-29(49-31)25(46)14-48-30)44-13-19(17-10-21(35)26(37)22(36)11-17)23(43-44)9-16-5-3-2-4-6-16/h2-8,10-13,25,27-31,46-47H,9,14H2,1H3/t25?,27?,28?,29?,30-,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 706.04 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174020435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).