5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen

C23H25F5N2O4S — CID 144850456

IUPAC5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(Cc3ccc(C(F)(F)F)c(F)c3)C2)cc1F.[H][H]
InChIInChI=1S/C23H23F5N2O4S.H2/c1-35(32,33)29-22(31)17-7-16(15-3-4-15)21(8-19(17)24)34-12-14-10-30(11-14)9-13-2-5-18(20(25)6-13)23(26,27)28;/h2,5-8,14-15H,3-4,9-12H2,1H3,(H,29,31);1H
InChIKeyKWUOCLAVNUSPLC-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.31
Rot. Bonds8

About 5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen

5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen (PubChem CID 144850456) has the molecular formula C23H25F5N2O4S and a molecular weight of 520.52 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen
PubChem CID144850456
Molecular FormulaC23H25F5N2O4S
Molecular Weight520.52 g/mol
Exact Mass520.15
IUPAC Name5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(Cc3ccc(C(F)(F)F)c(F)c3)C2)cc1F.[H][H]
InChIInChI=1S/C23H23F5N2O4S.H2/c1-35(32,33)29-22(31)17-7-16(15-3-4-15)21(8-19(17)24)34-12-14-10-30(11-14)9-13-2-5-18(20(25)6-13)23(26,27)28;/h2,5-8,14-15H,3-4,9-12H2,1H3,(H,29,31);1H
InChIKeyKWUOCLAVNUSPLC-UHFFFAOYSA-N
XLogP4.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118111189
4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110940
5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111314
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid
CID 118110672
5-cyclopropyl-2-fluoro-4-[(4-methylcyclohexyl)methoxy]-N-methylsulfonylbenzamide
CID 91809419
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-4-yl)methyl]azetidin-3-yl]methoxy]benzamide;molecular hydrogen
CID 144850521
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111117
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 90015792
4-[[1-[(4-bromo-3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[(4-bromo-2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N-methylsulfonylbenzamide
CID 157471609
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111227
4-[[1-[(3-chloro-5-cyclopropyloxyphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122700254
5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide
CID 144850376

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen?
The IUPAC name of 5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen (CID 144850456) is 5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen?
The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(Cc3ccc(C(F)(F)F)c(F)c3)C2)cc1F.[H][H].
What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen?
The InChIKey is KWUOCLAVNUSPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N2O4S.H2/c1-35(32,33)29-22(31)17-7-16(15-3-4-15)21(8-19(17)24)34-12-14-10-30(11-14)9-13-2-5-18(20(25)6-13)23(26,27)28;/h2,5-8,14-15H,3-4,9-12H2,1H3,(H,29,31);1H.
What are the key properties of 5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen?
5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen has a molecular weight of 520.52 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen is sourced from PubChem (CID 144850456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).