1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one

C25H23ClF3NO4S2 — CID 158995990

IUPAC1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
SMILESO=C(CCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H23ClF3NO4S2/c26-23-13-14-24(35-23)36(32,33)30-15-1-2-21(30)22(31)12-7-17-5-10-20(11-6-17)34-16-18-3-8-19(9-4-18)25(27,28)29/h3-6,8-11,13-14,21H,1-2,7,12,15-16H2/t21-/m0/s1
InChIKeyJQTAMPPUFVAWRX-NRFANRHFSA-N
MW558.04 g/mol
LogP6.35
Rot. Bonds9

About 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one

1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one (PubChem CID 158995990) has the molecular formula C25H23ClF3NO4S2 and a molecular weight of 558.04 g/mol. Its IUPAC name is 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
PubChem CID158995990
Molecular FormulaC25H23ClF3NO4S2
Molecular Weight558.04 g/mol
Exact Mass557.07
IUPAC Name1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
SMILESO=C(CCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H23ClF3NO4S2/c26-23-13-14-24(35-23)36(32,33)30-15-1-2-21(30)22(31)12-7-17-5-10-20(11-6-17)34-16-18-3-8-19(9-4-18)25(27,28)29/h3-6,8-11,13-14,21H,1-2,7,12,15-16H2/t21-/m0/s1
InChIKeyJQTAMPPUFVAWRX-NRFANRHFSA-N
XLogP6.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.04
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
CID 162119513
1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one
CID 153220318
1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 158440464
(2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413745
1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
CID 159604597
1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one
CID 160947645
1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 159446928
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[(3-fluorophenoxy)methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413690
1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24663628
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2,4-difluoro-3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413771
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118467196
benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 3866320

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one (CID 158995990) is 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one is O=C(CCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?
The InChIKey is JQTAMPPUFVAWRX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23ClF3NO4S2/c26-23-13-14-24(35-23)36(32,33)30-15-1-2-21(30)22(31)12-7-17-5-10-20(11-6-17)34-16-18-3-8-19(9-4-18)25(27,28)29/h3-6,8-11,13-14,21H,1-2,7,12,15-16H2/t21-/m0/s1.
What are the key properties of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?
1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one has a molecular weight of 558.04 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one is sourced from PubChem (CID 158995990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).