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

C19H18ClF4N3O2S — CID 145131812

IUPAC5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide
SMILESCSNC(=O)c1cc(Cl)c(OCC2CCCN2c2ccc(C(F)(F)F)cn2)cc1F
InChIInChI=1S/C19H18ClF4N3O2S/c1-30-26-18(28)13-7-14(20)16(8-15(13)21)29-10-12-3-2-6-27(12)17-5-4-11(9-25-17)19(22,23)24/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,26,28)
InChIKeyYLSYQOLQTIYQQJ-UHFFFAOYSA-N
MW463.88 g/mol
LogP4.95
Rot. Bonds6

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

5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide (PubChem CID 145131812) has the molecular formula C19H18ClF4N3O2S and a molecular weight of 463.88 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide
PubChem CID145131812
Molecular FormulaC19H18ClF4N3O2S
Molecular Weight463.88 g/mol
Exact Mass463.07
IUPAC Name5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide
SMILESCSNC(=O)c1cc(Cl)c(OCC2CCCN2c2ccc(C(F)(F)F)cn2)cc1F
InChIInChI=1S/C19H18ClF4N3O2S/c1-30-26-18(28)13-7-14(20)16(8-15(13)21)29-10-12-3-2-6-27(12)17-5-4-11(9-25-17)19(22,23)24/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,26,28)
InChIKeyYLSYQOLQTIYQQJ-UHFFFAOYSA-N
XLogP4.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
CID 145132004
tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 145131964
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
CID 145132006
2,5-difluoro-4-[[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
CID 122485930
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144849968
4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide
CID 145132073
4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144850252
2-[(2R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]acetamide
CID 100689790
4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122485862
5-chloro-2-[[(2S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-4-fluoro-N-methylsulfonylbenzamide
CID 155174104
2-chloro-4,5-difluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 55708556
2-fluoro-N-[2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide
CID 68558086

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide (CID 145131812) is 5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide is CSNC(=O)c1cc(Cl)c(OCC2CCCN2c2ccc(C(F)(F)F)cn2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide?
The InChIKey is YLSYQOLQTIYQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4N3O2S/c1-30-26-18(28)13-7-14(20)16(8-15(13)21)29-10-12-3-2-6-27(12)17-5-4-11(9-25-17)19(22,23)24/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,26,28).
What are the key properties of 5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide?
5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide has a molecular weight of 463.88 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide is sourced from PubChem (CID 145131812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).