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

C23H21F3N2O4S2 — CID 90247826

IUPAC(2S)-1-thiophen-3-ylsulfonyl-N-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C23H21F3N2O4S2/c24-23(25,26)17-3-1-4-19(13-17)32-18-8-6-16(7-9-18)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
InChIKeyCMMQRKQOGVTJLL-NRFANRHFSA-N
MW510.56 g/mol
LogP5.03
Rot. Bonds7

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

(2S)-1-thiophen-3-ylsulfonyl-N-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 90247826) has the molecular formula C23H21F3N2O4S2 and a molecular weight of 510.56 g/mol. Its IUPAC name is (2S)-1-thiophen-3-ylsulfonyl-N-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-thiophen-3-ylsulfonyl-N-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID90247826
Molecular FormulaC23H21F3N2O4S2
Molecular Weight510.56 g/mol
Exact Mass510.09
IUPAC Name(2S)-1-thiophen-3-ylsulfonyl-N-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C23H21F3N2O4S2/c24-23(25,26)17-3-1-4-19(13-17)32-18-8-6-16(7-9-18)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
InChIKeyCMMQRKQOGVTJLL-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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Related Compounds

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413736
(2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413630
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118467196
(2S)-1-(4-methylphenyl)sulfonyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
CID 55940980
4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67407732
4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67408925
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413611
(2R)-1-(4-methoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 41024699
1-(4-ethoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 16644597
(2S)-N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118413755
(2S)-N-benzyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7421735
1-(benzenesulfonyl)-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 46476011

Frequently Asked Questions

What is the IUPAC name of (2S)-1-thiophen-3-ylsulfonyl-N-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-thiophen-3-ylsulfonyl-N-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide (CID 90247826) is (2S)-1-thiophen-3-ylsulfonyl-N-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-thiophen-3-ylsulfonyl-N-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-thiophen-3-ylsulfonyl-N-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccsc1.
What is the InChIKey of (2S)-1-thiophen-3-ylsulfonyl-N-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CMMQRKQOGVTJLL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21F3N2O4S2/c24-23(25,26)17-3-1-4-19(13-17)32-18-8-6-16(7-9-18)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-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-thiophen-3-ylsulfonyl-N-[[4-[3-(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-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90247826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).