4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide

C21H19ClF3N3O3S — CID 145132073

IUPAC4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide
SMILESCSNC(=O)c1ccc(OCC2CCCN2c2ccc(OC(F)(F)F)c(Cl)c2)c(C#N)c1
InChIInChI=1S/C21H19ClF3N3O3S/c1-32-27-20(29)13-4-6-18(14(9-13)11-26)30-12-16-3-2-8-28(16)15-5-7-19(17(22)10-15)31-21(23,24)25/h4-7,9-10,16H,2-3,8,12H2,1H3,(H,27,29)
InChIKeyHVIMXMHYGOFRQE-UHFFFAOYSA-N
MW485.92 g/mol
LogP5.17
Rot. Bonds7

About 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide

4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide (PubChem CID 145132073) has the molecular formula C21H19ClF3N3O3S and a molecular weight of 485.92 g/mol. Its IUPAC name is 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide.

Molecular Properties

Compound Name4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide
PubChem CID145132073
Molecular FormulaC21H19ClF3N3O3S
Molecular Weight485.92 g/mol
Exact Mass485.08
IUPAC Name4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide
SMILESCSNC(=O)c1ccc(OCC2CCCN2c2ccc(OC(F)(F)F)c(Cl)c2)c(C#N)c1
InChIInChI=1S/C21H19ClF3N3O3S/c1-32-27-20(29)13-4-6-18(14(9-13)11-26)30-12-16-3-2-8-28(16)15-5-7-19(17(22)10-15)31-21(23,24)25/h4-7,9-10,16H,2-3,8,12H2,1H3,(H,27,29)
InChIKeyHVIMXMHYGOFRQE-UHFFFAOYSA-N
XLogP5.17
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.92
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide?
The IUPAC name of 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide (CID 145132073) is 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide.
What is the SMILES notation for 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide?
The canonical SMILES for 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide is CSNC(=O)c1ccc(OCC2CCCN2c2ccc(OC(F)(F)F)c(Cl)c2)c(C#N)c1.
What is the InChIKey of 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide?
The InChIKey is HVIMXMHYGOFRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3S/c1-32-27-20(29)13-4-6-18(14(9-13)11-26)30-12-16-3-2-8-28(16)15-5-7-19(17(22)10-15)31-21(23,24)25/h4-7,9-10,16H,2-3,8,12H2,1H3,(H,27,29).
What are the key properties of 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide?
4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide has a molecular weight of 485.92 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-3-cyano-N-methylsulfanylbenzamide is sourced from PubChem (CID 145132073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).