2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine

C23H26ClF3N2O3S — CID 172512462

IUPAC2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(CC[C@@]2(C3(C(F)(F)F)CCO3)CCN(Cc3ccc(Cl)cc3)C2)nc1
InChIInChI=1S/C23H26ClF3N2O3S/c1-33(30,31)20-7-6-19(28-14-20)8-9-21(22(11-13-32-22)23(25,26)27)10-12-29(16-21)15-17-2-4-18(24)5-3-17/h2-7,14H,8-13,15-16H2,1H3/t21-,22?/m1/s1
InChIKeyBMDFCRHZTAAKTF-ZMFCMNQTSA-N
MW502.99 g/mol
LogP4.68
Rot. Bonds7

About 2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine

2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine (PubChem CID 172512462) has the molecular formula C23H26ClF3N2O3S and a molecular weight of 502.99 g/mol. Its IUPAC name is 2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine
PubChem CID172512462
Molecular FormulaC23H26ClF3N2O3S
Molecular Weight502.99 g/mol
Exact Mass502.13
IUPAC Name2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(CC[C@@]2(C3(C(F)(F)F)CCO3)CCN(Cc3ccc(Cl)cc3)C2)nc1
InChIInChI=1S/C23H26ClF3N2O3S/c1-33(30,31)20-7-6-19(28-14-20)8-9-21(22(11-13-32-22)23(25,26)27)10-12-29(16-21)15-17-2-4-18(24)5-3-17/h2-7,14H,8-13,15-16H2,1H3/t21-,22?/m1/s1
InChIKeyBMDFCRHZTAAKTF-ZMFCMNQTSA-N
XLogP4.68
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.99
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine (CID 172512462) is 2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(CC[C@@]2(C3(C(F)(F)F)CCO3)CCN(Cc3ccc(Cl)cc3)C2)nc1.
What is the InChIKey of 2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine?
The InChIKey is BMDFCRHZTAAKTF-ZMFCMNQTSA-N. The full InChI is InChI=1S/C23H26ClF3N2O3S/c1-33(30,31)20-7-6-19(28-14-20)8-9-21(22(11-13-32-22)23(25,26)27)10-12-29(16-21)15-17-2-4-18(24)5-3-17/h2-7,14H,8-13,15-16H2,1H3/t21-,22?/m1/s1.
What are the key properties of 2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine?
2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine has a molecular weight of 502.99 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine is sourced from PubChem (CID 172512462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).