5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide

C21H21ClF4N2O2S — CID 145132004

IUPAC5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
SMILESCCSNC(=O)c1cc(Cl)c(OCC2CCCN2c2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C21H21ClF4N2O2S/c1-2-31-27-20(29)16-10-17(22)19(11-18(16)23)30-12-15-4-3-9-28(15)14-7-5-13(6-8-14)21(24,25)26/h5-8,10-11,15H,2-4,9,12H2,1H3,(H,27,29)
InChIKeyVJDHSEYJMPNGMI-UHFFFAOYSA-N
MW476.92 g/mol
LogP5.94
Rot. Bonds7

About 5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide

5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide (PubChem CID 145132004) has the molecular formula C21H21ClF4N2O2S and a molecular weight of 476.92 g/mol. Its IUPAC name is 5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide.

Molecular Properties

Compound Name5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
PubChem CID145132004
Molecular FormulaC21H21ClF4N2O2S
Molecular Weight476.92 g/mol
Exact Mass476.09
IUPAC Name5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
SMILESCCSNC(=O)c1cc(Cl)c(OCC2CCCN2c2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C21H21ClF4N2O2S/c1-2-31-27-20(29)16-10-17(22)19(11-18(16)23)30-12-15-4-3-9-28(15)14-7-5-13(6-8-14)21(24,25)26/h5-8,10-11,15H,2-4,9,12H2,1H3,(H,27,29)
InChIKeyVJDHSEYJMPNGMI-UHFFFAOYSA-N
XLogP5.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide
CID 145131812
2,5-difluoro-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
CID 122485930
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
CID 145132006
tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 145131964
5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide
CID 155174104
4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122485862
4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide
CID 145132073
5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide
CID 145131842
ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate
CID 123839977
tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate
CID 66643189
5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine
CID 145132116
3-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 62648788

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide?
The IUPAC name of 5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide (CID 145132004) is 5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide.
What is the SMILES notation for 5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide?
The canonical SMILES for 5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide is CCSNC(=O)c1cc(Cl)c(OCC2CCCN2c2ccc(C(F)(F)F)cc2)cc1F.
What is the InChIKey of 5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide?
The InChIKey is VJDHSEYJMPNGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N2O2S/c1-2-31-27-20(29)16-10-17(22)19(11-18(16)23)30-12-15-4-3-9-28(15)14-7-5-13(6-8-14)21(24,25)26/h5-8,10-11,15H,2-4,9,12H2,1H3,(H,27,29).
What are the key properties of 5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide?
5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide has a molecular weight of 476.92 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide is sourced from PubChem (CID 145132004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).