1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C20H19F3N2O4S — CID 25314424

IUPAC1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C20H19F3N2O4S/c21-20(22,23)11-5-4-6-12(9-11)24-19(27)25-15-14-10-28-18(29-14)17(16(15)26)30-13-7-2-1-3-8-13/h1-9,14-18,26H,10H2,(H2,24,25,27)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyNXBMBMMARURTMI-UYTYNIKBSA-N
MW440.44 g/mol
LogP3.47
Rot. Bonds4

About 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 25314424) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID25314424
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C20H19F3N2O4S/c21-20(22,23)11-5-4-6-12(9-11)24-19(27)25-15-14-10-28-18(29-14)17(16(15)26)30-13-7-2-1-3-8-13/h1-9,14-18,26H,10H2,(H2,24,25,27)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyNXBMBMMARURTMI-UYTYNIKBSA-N
XLogP3.47
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 25314424) is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NXBMBMMARURTMI-UYTYNIKBSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c21-20(22,23)11-5-4-6-12(9-11)24-19(27)25-15-14-10-28-18(29-14)17(16(15)26)30-13-7-2-1-3-8-13/h1-9,14-18,26H,10H2,(H2,24,25,27)/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 440.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25314424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).