5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide

C18H16ClF4N3O5S — CID 155174097

IUPAC5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(F)cc1OC1CN(c2ccc(OCC(F)(F)F)nc2)C1
InChIInChI=1S/C18H16ClF4N3O5S/c1-32(28,29)25-17(27)12-4-13(19)14(20)5-15(12)31-11-7-26(8-11)10-2-3-16(24-6-10)30-9-18(21,22)23/h2-6,11H,7-9H2,1H3,(H,25,27)
InChIKeyICJRXGFERFDZNR-UHFFFAOYSA-N
MW497.85 g/mol
LogP2.77
Rot. Bonds7

About 5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide

5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide (PubChem CID 155174097) has the molecular formula C18H16ClF4N3O5S and a molecular weight of 497.85 g/mol. Its IUPAC name is 5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide.

Molecular Properties

Compound Name5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide
PubChem CID155174097
Molecular FormulaC18H16ClF4N3O5S
Molecular Weight497.85 g/mol
Exact Mass497.04
IUPAC Name5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(F)cc1OC1CN(c2ccc(OCC(F)(F)F)nc2)C1
InChIInChI=1S/C18H16ClF4N3O5S/c1-32(28,29)25-17(27)12-4-13(19)14(20)5-15(12)31-11-7-26(8-11)10-2-3-16(24-6-10)30-9-18(21,22)23/h2-6,11H,7-9H2,1H3,(H,25,27)
InChIKeyICJRXGFERFDZNR-UHFFFAOYSA-N
XLogP2.77
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.85
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone
CID 145132158
5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide
CID 155174104
methyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate
CID 139436994
5-chloro-4-[1-[3-chloro-4-(2-methylpropoxy)phenyl]azetidin-3-yl]oxy-2-fluorobenzamide
CID 145132164
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 56556000
5-chloro-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-N-(cyclopropylsulfonimidoyl)-2-fluorobenzamide
CID 131964563
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
CID 55712190
5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110875
N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanesulfonamide
CID 61063335
5-chloro-2-fluoro-N-methylsulfonyl-4-(oxan-4-ylmethoxy)benzamide
CID 171343351
[(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 97097008
4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 126732813

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide?
The IUPAC name of 5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide (CID 155174097) is 5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide.
What is the SMILES notation for 5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide?
The canonical SMILES for 5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide is CS(=O)(=O)NC(=O)c1cc(Cl)c(F)cc1OC1CN(c2ccc(OCC(F)(F)F)nc2)C1.
What is the InChIKey of 5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide?
The InChIKey is ICJRXGFERFDZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4N3O5S/c1-32(28,29)25-17(27)12-4-13(19)14(20)5-15(12)31-11-7-26(8-11)10-2-3-16(24-6-10)30-9-18(21,22)23/h2-6,11H,7-9H2,1H3,(H,25,27).
What are the key properties of 5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide?
5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide has a molecular weight of 497.85 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide is sourced from PubChem (CID 155174097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).