3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide

C19H18ClF3N2O3S — CID 171559214

IUPAC3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cccc(C2CCCN2c2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C19H18ClF3N2O3S/c1-29(27,28)24-18(26)13-5-2-4-12(10-13)16-6-3-9-25(16)17-8-7-14(11-15(17)20)19(21,22)23/h2,4-5,7-8,10-11,16H,3,6,9H2,1H3,(H,24,26)
InChIKeyOBLKACIHXWCRJF-UHFFFAOYSA-N
MW446.88 g/mol
LogP4.39
Rot. Bonds4

About 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide

3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide (PubChem CID 171559214) has the molecular formula C19H18ClF3N2O3S and a molecular weight of 446.88 g/mol. Its IUPAC name is 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide
PubChem CID171559214
Molecular FormulaC19H18ClF3N2O3S
Molecular Weight446.88 g/mol
Exact Mass446.07
IUPAC Name3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cccc(C2CCCN2c2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C19H18ClF3N2O3S/c1-29(27,28)24-18(26)13-5-2-4-12(10-13)16-6-3-9-25(16)17-8-7-14(11-15(17)20)19(21,22)23/h2,4-5,7-8,10-11,16H,3,6,9H2,1H3,(H,24,26)
InChIKeyOBLKACIHXWCRJF-UHFFFAOYSA-N
XLogP4.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide?
The IUPAC name of 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide (CID 171559214) is 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide?
The canonical SMILES for 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cccc(C2CCCN2c2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide?
The InChIKey is OBLKACIHXWCRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3S/c1-29(27,28)24-18(26)13-5-2-4-12(10-13)16-6-3-9-25(16)17-8-7-14(11-15(17)20)19(21,22)23/h2,4-5,7-8,10-11,16H,3,6,9H2,1H3,(H,24,26).
What are the key properties of 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide?
3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide has a molecular weight of 446.88 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 171559214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).