2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine

C22H21ClF3N3O2S — CID 25141497

IUPAC2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1
InChIInChI=1S/C22H21ClF3N3O2S/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26/h1-6,9-11,15,19H,7-8,12-14H2/t19-,21+/m0/s1
InChIKeyQJIXKBNNYAEGKH-PZJWPPBQSA-N
MW483.94 g/mol
LogP5.49
Rot. Bonds8

About 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine

2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 25141497) has the molecular formula C22H21ClF3N3O2S and a molecular weight of 483.94 g/mol. Its IUPAC name is 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID25141497
Molecular FormulaC22H21ClF3N3O2S
Molecular Weight483.94 g/mol
Exact Mass483.10
IUPAC Name2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1
InChIInChI=1S/C22H21ClF3N3O2S/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26/h1-6,9-11,15,19H,7-8,12-14H2/t19-,21+/m0/s1
InChIKeyQJIXKBNNYAEGKH-PZJWPPBQSA-N
XLogP5.49
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.94
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine (CID 25141497) is 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1.
What is the InChIKey of 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is QJIXKBNNYAEGKH-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2S/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26/h1-6,9-11,15,19H,7-8,12-14H2/t19-,21+/m0/s1.
What are the key properties of 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine?
2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 483.94 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 25141497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).