(2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

C24H27F3N2O5S2 — CID 45222431

IUPAC(2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)NC3CCS(=O)(=O)C3)N(Cc3ccc(OC(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C24H27F3N2O5S2/c1-33-18-6-8-20(9-7-18)35-21-12-22(23(30)28-17-10-11-36(31,32)15-17)29(14-21)13-16-2-4-19(5-3-16)34-24(25,26)27/h2-9,17,21-22H,10-15H2,1H3,(H,28,30)/t17?,21-,22+/m1/s1
InChIKeyVGSZLZLUPNSKKQ-RRNUJPESSA-N
MW544.62 g/mol
LogP3.63
Rot. Bonds8

About (2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 45222431) has the molecular formula C24H27F3N2O5S2 and a molecular weight of 544.62 g/mol. Its IUPAC name is (2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID45222431
Molecular FormulaC24H27F3N2O5S2
Molecular Weight544.62 g/mol
Exact Mass544.13
IUPAC Name(2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)NC3CCS(=O)(=O)C3)N(Cc3ccc(OC(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C24H27F3N2O5S2/c1-33-18-6-8-20(9-7-18)35-21-12-22(23(30)28-17-10-11-36(31,32)15-17)29(14-21)13-16-2-4-19(5-3-16)34-24(25,26)27/h2-9,17,21-22H,10-15H2,1H3,(H,28,30)/t17?,21-,22+/m1/s1
InChIKeyVGSZLZLUPNSKKQ-RRNUJPESSA-N
XLogP3.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 45222431) is (2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is COc1ccc(S[C@@H]2C[C@@H](C(=O)NC3CCS(=O)(=O)C3)N(Cc3ccc(OC(F)(F)F)cc3)C2)cc1.
What is the InChIKey of (2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is VGSZLZLUPNSKKQ-RRNUJPESSA-N. The full InChI is InChI=1S/C24H27F3N2O5S2/c1-33-18-6-8-20(9-7-18)35-21-12-22(23(30)28-17-10-11-36(31,32)15-17)29(14-21)13-16-2-4-19(5-3-16)34-24(25,26)27/h2-9,17,21-22H,10-15H2,1H3,(H,28,30)/t17?,21-,22+/m1/s1.
What are the key properties of (2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45222431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).