5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide

C20H18Cl2F4N2O5S — CID 155174104

IUPAC5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(F)cc1OC[C@@H]1CCCN1c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H18Cl2F4N2O5S/c1-34(30,31)27-19(29)13-8-14(21)16(23)9-18(13)32-10-12-3-2-6-28(12)11-4-5-17(15(22)7-11)33-20(24,25)26/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,27,29)/t12-/m0/s1
InChIKeyLYGAGYSAGHQSEE-LBPRGKRZSA-N
MW545.34 g/mol
LogP4.77
Rot. Bonds7

About 5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide

5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide (PubChem CID 155174104) has the molecular formula C20H18Cl2F4N2O5S and a molecular weight of 545.34 g/mol. Its IUPAC name is 5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide
PubChem CID155174104
Molecular FormulaC20H18Cl2F4N2O5S
Molecular Weight545.34 g/mol
Exact Mass544.02
IUPAC Name5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(F)cc1OC[C@@H]1CCCN1c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H18Cl2F4N2O5S/c1-34(30,31)27-19(29)13-8-14(21)16(23)9-18(13)32-10-12-3-2-6-28(12)11-4-5-17(15(22)7-11)33-20(24,25)26/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,27,29)/t12-/m0/s1
InChIKeyLYGAGYSAGHQSEE-LBPRGKRZSA-N
XLogP4.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.34
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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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
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
CID 145132006
4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide
CID 145132073
5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
CID 145132004
4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]azetidin-2-yl]methoxy]-3-methyl-N-methylsulfinylbenzamide;ethane;fluoromethane
CID 145132144
4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
CID 122485888
2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide
CID 155174188
5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide
CID 145131812
5-chloro-4-fluoro-N-methylsulfonyl-2-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]azetidin-3-yl]oxybenzamide
CID 155174097
5-chloro-2-fluoro-4-methoxy-N-methylsulfanylbenzamide;1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidine
CID 145132116
2,5-difluoro-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
CID 122485930
4-(2-bicyclo[2.2.1]heptanylmethoxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
CID 91809358

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide (CID 155174104) is 5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(Cl)c(F)cc1OC[C@@H]1CCCN1c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide?
The InChIKey is LYGAGYSAGHQSEE-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18Cl2F4N2O5S/c1-34(30,31)27-19(29)13-8-14(21)16(23)9-18(13)32-10-12-3-2-6-28(12)11-4-5-17(15(22)7-11)33-20(24,25)26/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,27,29)/t12-/m0/s1.
What are the key properties of 5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide?
5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide has a molecular weight of 545.34 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 155174104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).