(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

C32H24ClF6N5O4 — CID 174020440

IUPAC(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
SMILESCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)c(-c4ccccc4)n3)[C@@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C32H24ClF6N5O4/c1-14-40-31(44(41-14)22-11-17(33)7-8-19(22)32(37,38)39)30-27(46)26(29-28(48-30)23(45)13-47-29)43-12-18(16-9-20(34)24(36)21(35)10-16)25(42-43)15-5-3-2-4-6-15/h2-12,23,26-30,45-46H,13H2,1H3/t23?,26?,27-,28?,29+,30+/m0/s1
InChIKeyCZMYOUCTLPUITA-WGDADUGJSA-N
MW692.02 g/mol
LogP6.00
Rot. Bonds5

About (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

(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 (PubChem CID 174020440) has the molecular formula C32H24ClF6N5O4 and a molecular weight of 692.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174020440
Molecular FormulaC32H24ClF6N5O4
Molecular Weight692.02 g/mol
Exact Mass691.14
IUPAC Name(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
SMILESCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)c(-c4ccccc4)n3)[C@@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C32H24ClF6N5O4/c1-14-40-31(44(41-14)22-11-17(33)7-8-19(22)32(37,38)39)30-27(46)26(29-28(48-30)23(45)13-47-29)43-12-18(16-9-20(34)24(36)21(35)10-16)25(42-43)15-5-3-2-4-6-15/h2-12,23,26-30,45-46H,13H2,1H3/t23?,26?,27-,28?,29+,30+/m0/s1
InChIKeyCZMYOUCTLPUITA-WGDADUGJSA-N
XLogP6.00
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.02
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)c(-c4ccccc4)n3)[C@@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1.
What is the InChIKey of (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?
The InChIKey is CZMYOUCTLPUITA-WGDADUGJSA-N. The full InChI is InChI=1S/C32H24ClF6N5O4/c1-14-40-31(44(41-14)22-11-17(33)7-8-19(22)32(37,38)39)30-27(46)26(29-28(48-30)23(45)13-47-29)43-12-18(16-9-20(34)24(36)21(35)10-16)25(42-43)15-5-3-2-4-6-15/h2-12,23,26-30,45-46H,13H2,1H3/t23?,26?,27-,28?,29+,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 692.02 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174020440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).