N-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide

C22H25F3N2O5S — CID 10323129

IUPACN-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCCO2)C(=O)Nc2ccc(CO)cn2)cc1C(F)(F)F
InChIInChI=1S/C22H25F3N2O5S/c1-33(30,31)19-7-6-15(10-18(19)22(23,24)25)17(11-16-4-2-3-9-32-16)21(29)27-20-8-5-14(13-28)12-26-20/h5-8,10,12,16-17,28H,2-4,9,11,13H2,1H3,(H,26,27,29)
InChIKeyQMIQVASAYOAGJP-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.68
Rot. Bonds7

About N-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide

N-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide (PubChem CID 10323129) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is N-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide.

Molecular Properties

Compound NameN-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide
PubChem CID10323129
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC NameN-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCCO2)C(=O)Nc2ccc(CO)cn2)cc1C(F)(F)F
InChIInChI=1S/C22H25F3N2O5S/c1-33(30,31)19-7-6-15(10-18(19)22(23,24)25)17(11-16-4-2-3-9-32-16)21(29)27-20-8-5-14(13-28)12-26-20/h5-8,10,12,16-17,28H,2-4,9,11,13H2,1H3,(H,26,27,29)
InChIKeyQMIQVASAYOAGJP-UHFFFAOYSA-N
XLogP3.68
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide?
The IUPAC name of N-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide (CID 10323129) is N-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide.
What is the SMILES notation for N-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide?
The canonical SMILES for N-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide is CS(=O)(=O)c1ccc(C(CC2CCCCO2)C(=O)Nc2ccc(CO)cn2)cc1C(F)(F)F.
What is the InChIKey of N-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide?
The InChIKey is QMIQVASAYOAGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-33(30,31)19-7-6-15(10-18(19)22(23,24)25)17(11-16-4-2-3-9-32-16)21(29)27-20-8-5-14(13-28)12-26-20/h5-8,10,12,16-17,28H,2-4,9,11,13H2,1H3,(H,26,27,29).
What are the key properties of N-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide?
N-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide has a molecular weight of 486.51 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(hydroxymethyl)-2-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanamide is sourced from PubChem (CID 10323129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).