5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide

C28H28F2N2O4S — CID 118111117

IUPAC5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN([C@@H](c3ccccc3)c3ccc(F)cc3)C2)cc1F
InChIInChI=1S/C28H28F2N2O4S/c1-37(34,35)31-28(33)24-13-23(19-7-8-19)26(14-25(24)30)36-17-18-15-32(16-18)27(20-5-3-2-4-6-20)21-9-11-22(29)12-10-21/h2-6,9-14,18-19,27H,7-8,15-17H2,1H3,(H,31,33)/t27-/m0/s1
InChIKeyNQDCRCJMPKRFBR-MHZLTWQESA-N
MW526.61 g/mol
LogP4.63
Rot. Bonds9

About 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide

5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide (PubChem CID 118111117) has the molecular formula C28H28F2N2O4S and a molecular weight of 526.61 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
PubChem CID118111117
Molecular FormulaC28H28F2N2O4S
Molecular Weight526.61 g/mol
Exact Mass526.17
IUPAC Name5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN([C@@H](c3ccccc3)c3ccc(F)cc3)C2)cc1F
InChIInChI=1S/C28H28F2N2O4S/c1-37(34,35)31-28(33)24-13-23(19-7-8-19)26(14-25(24)30)36-17-18-15-32(16-18)27(20-5-3-2-4-6-20)21-9-11-22(29)12-10-21/h2-6,9-14,18-19,27H,7-8,15-17H2,1H3,(H,31,33)/t27-/m0/s1
InChIKeyNQDCRCJMPKRFBR-MHZLTWQESA-N
XLogP4.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111227
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-4-yl)methyl]azetidin-3-yl]methoxy]benzamide;molecular hydrogen
CID 144850521
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide
CID 86703781
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide
CID 118111060
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
CID 118120319
4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118120513
5-cyclopropyl-2-fluoro-N-methylsulfinyl-4-[[1-[(S)-phenyl(pyridin-4-yl)methyl]azetidin-3-yl]methoxy]benzamide
CID 118120629
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen
CID 144850623
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide
CID 144850807
5-cyclopropyl-2-fluoro-4-[(4-methylcyclohexyl)methoxy]-N-methylsulfonylbenzamide
CID 91809419
1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone
CID 144850413

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide (CID 118111117) is 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN([C@@H](c3ccccc3)c3ccc(F)cc3)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide?
The InChIKey is NQDCRCJMPKRFBR-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28F2N2O4S/c1-37(34,35)31-28(33)24-13-23(19-7-8-19)26(14-25(24)30)36-17-18-15-32(16-18)27(20-5-3-2-4-6-20)21-9-11-22(29)12-10-21/h2-6,9-14,18-19,27H,7-8,15-17H2,1H3,(H,31,33)/t27-/m0/s1.
What are the key properties of 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide?
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide has a molecular weight of 526.61 g/mol, XLogP of 4.63, 9 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-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide is sourced from PubChem (CID 118111117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).