(2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide

C23H21F3N2O4S2 — CID 90247844

IUPAC(2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C23H21F3N2O4S2/c24-23(25,26)17-6-8-18(9-7-17)32-19-4-1-3-16(13-19)14-27-22(29)21-5-2-11-28(21)34(30,31)20-10-12-33-15-20/h1,3-4,6-10,12-13,15,21H,2,5,11,14H2,(H,27,29)/t21-/m0/s1
InChIKeyOJFJVUHFELHFRE-NRFANRHFSA-N
MW510.56 g/mol
LogP5.03
Rot. Bonds7

About (2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 90247844) has the molecular formula C23H21F3N2O4S2 and a molecular weight of 510.56 g/mol. Its IUPAC name is (2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID90247844
Molecular FormulaC23H21F3N2O4S2
Molecular Weight510.56 g/mol
Exact Mass510.09
IUPAC Name(2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C23H21F3N2O4S2/c24-23(25,26)17-6-8-18(9-7-17)32-19-4-1-3-16(13-19)14-27-22(29)21-5-2-11-28(21)34(30,31)20-10-12-33-15-20/h1,3-4,6-10,12-13,15,21H,2,5,11,14H2,(H,27,29)/t21-/m0/s1
InChIKeyOJFJVUHFELHFRE-NRFANRHFSA-N
XLogP5.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide (CID 90247844) is (2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccsc1.
What is the InChIKey of (2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OJFJVUHFELHFRE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21F3N2O4S2/c24-23(25,26)17-6-8-18(9-7-17)32-19-4-1-3-16(13-19)14-27-22(29)21-5-2-11-28(21)34(30,31)20-10-12-33-15-20/h1,3-4,6-10,12-13,15,21H,2,5,11,14H2,(H,27,29)/t21-/m0/s1.
What are the key properties of (2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 510.56 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90247844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).