N-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine

C18H26F3N3O3S — CID 169160856

IUPACN-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
SMILESCCC1(CNCC2CCOCC2)CN(S(=O)(=O)c2cccnc2C(F)(F)F)C1
InChIInChI=1S/C18H26F3N3O3S/c1-2-17(11-22-10-14-5-8-27-9-6-14)12-24(13-17)28(25,26)15-4-3-7-23-16(15)18(19,20)21/h3-4,7,14,22H,2,5-6,8-13H2,1H3
InChIKeyZBHDYHKIIJHTPN-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.52
Rot. Bonds7

About N-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine

N-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine (PubChem CID 169160856) has the molecular formula C18H26F3N3O3S and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine.

Molecular Properties

Compound NameN-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
PubChem CID169160856
Molecular FormulaC18H26F3N3O3S
Molecular Weight421.49 g/mol
Exact Mass421.16
IUPAC NameN-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
SMILESCCC1(CNCC2CCOCC2)CN(S(=O)(=O)c2cccnc2C(F)(F)F)C1
InChIInChI=1S/C18H26F3N3O3S/c1-2-17(11-22-10-14-5-8-27-9-6-14)12-24(13-17)28(25,26)15-4-3-7-23-16(15)18(19,20)21/h3-4,7,14,22H,2,5-6,8-13H2,1H3
InChIKeyZBHDYHKIIJHTPN-UHFFFAOYSA-N
XLogP2.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?
The IUPAC name of N-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine (CID 169160856) is N-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine.
What is the SMILES notation for N-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?
The canonical SMILES for N-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine is CCC1(CNCC2CCOCC2)CN(S(=O)(=O)c2cccnc2C(F)(F)F)C1.
What is the InChIKey of N-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?
The InChIKey is ZBHDYHKIIJHTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3S/c1-2-17(11-22-10-14-5-8-27-9-6-14)12-24(13-17)28(25,26)15-4-3-7-23-16(15)18(19,20)21/h3-4,7,14,22H,2,5-6,8-13H2,1H3.
What are the key properties of N-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?
N-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine has a molecular weight of 421.49 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]azetidin-3-yl]methyl]-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 169160856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).