5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide

C23H24F4N2O4S — CID 145132006

IUPAC5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC[C@H]2CCCN2c2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C23H24F4N2O4S/c1-34(31,32)28-22(30)19-11-18(14-4-5-14)21(12-20(19)24)33-13-17-3-2-10-29(17)16-8-6-15(7-9-16)23(25,26)27/h6-9,11-12,14,17H,2-5,10,13H2,1H3,(H,28,30)/t17-/m1/s1
InChIKeyDULVGHMTHOKWPB-QGZVFWFLSA-N
MW500.51 g/mol
LogP4.46
Rot. Bonds7

About 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide

5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide (PubChem CID 145132006) has the molecular formula C23H24F4N2O4S and a molecular weight of 500.51 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
PubChem CID145132006
Molecular FormulaC23H24F4N2O4S
Molecular Weight500.51 g/mol
Exact Mass500.14
IUPAC Name5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC[C@H]2CCCN2c2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C23H24F4N2O4S/c1-34(31,32)28-22(30)19-11-18(14-4-5-14)21(12-20(19)24)33-13-17-3-2-10-29(17)16-8-6-15(7-9-16)23(25,26)27/h6-9,11-12,14,17H,2-5,10,13H2,1H3,(H,28,30)/t17-/m1/s1
InChIKeyDULVGHMTHOKWPB-QGZVFWFLSA-N
XLogP4.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122485862
2,5-difluoro-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
CID 122485930
5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
CID 145132004
5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide
CID 155174104
5-cyclopropyl-2-fluoro-4-[(4-methylcyclohexyl)methoxy]-N-methylsulfonylbenzamide
CID 91809419
4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110458
4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110940
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 90015792
5-cyclopropyl-2-fluoro-4-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide;molecular hydrogen
CID 144850456
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-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111314
5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid
CID 118110655

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide?
The IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide (CID 145132006) is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide?
The canonical SMILES for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC[C@H]2CCCN2c2ccc(C(F)(F)F)cc2)cc1F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide?
The InChIKey is DULVGHMTHOKWPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24F4N2O4S/c1-34(31,32)28-22(30)19-11-18(14-4-5-14)21(12-20(19)24)33-13-17-3-2-10-29(17)16-8-6-15(7-9-16)23(25,26)27/h6-9,11-12,14,17H,2-5,10,13H2,1H3,(H,28,30)/t17-/m1/s1.
What are the key properties of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide?
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide has a molecular weight of 500.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide is sourced from PubChem (CID 145132006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).