(2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide

C23H26F2N2O4S2 — CID 26343437

IUPAC(2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3ccc(F)cc3F)C2)cc1
InChIInChI=1S/C23H26F2N2O4S2/c1-31-18-4-6-19(7-5-18)32-20-11-22(23(28)26-17-8-9-33(29,30)14-17)27(13-20)12-15-2-3-16(24)10-21(15)25/h2-7,10,17,20,22H,8-9,11-14H2,1H3,(H,26,28)/t17-,20-,22+/m1/s1
InChIKeyPHNPBFJOVHQQNN-ZNLUXHQJSA-N
MW496.60 g/mol
LogP3.01
Rot. Bonds7

About (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide (PubChem CID 26343437) has the molecular formula C23H26F2N2O4S2 and a molecular weight of 496.60 g/mol. Its IUPAC name is (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
PubChem CID26343437
Molecular FormulaC23H26F2N2O4S2
Molecular Weight496.60 g/mol
Exact Mass496.13
IUPAC Name(2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3ccc(F)cc3F)C2)cc1
InChIInChI=1S/C23H26F2N2O4S2/c1-31-18-4-6-19(7-5-18)32-20-11-22(23(28)26-17-8-9-33(29,30)14-17)27(13-20)12-15-2-3-16(24)10-21(15)25/h2-7,10,17,20,22H,8-9,11-14H2,1H3,(H,26,28)/t17-,20-,22+/m1/s1
InChIKeyPHNPBFJOVHQQNN-ZNLUXHQJSA-N
XLogP3.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide (CID 26343437) is (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide is COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3ccc(F)cc3F)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The InChIKey is PHNPBFJOVHQQNN-ZNLUXHQJSA-N. The full InChI is InChI=1S/C23H26F2N2O4S2/c1-31-18-4-6-19(7-5-18)32-20-11-22(23(28)26-17-8-9-33(29,30)14-17)27(13-20)12-15-2-3-16(24)10-21(15)25/h2-7,10,17,20,22H,8-9,11-14H2,1H3,(H,26,28)/t17-,20-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide has a molecular weight of 496.60 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 26343437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).