(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide

C21H24F2N2O2S — CID 42418277

IUPAC(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)C)N(Cc3cc(F)ccc3F)C2)cc1
InChIInChI=1S/C21H24F2N2O2S/c1-24(2)21(26)20-11-18(28-17-7-5-16(27-3)6-8-17)13-25(20)12-14-10-15(22)4-9-19(14)23/h4-10,18,20H,11-13H2,1-3H3/t18-,20+/m1/s1
InChIKeyZHPXGKBNGDZNIW-QUCCMNQESA-N
MW406.50 g/mol
LogP3.80
Rot. Bonds6

About (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 42418277) has the molecular formula C21H24F2N2O2S and a molecular weight of 406.50 g/mol. Its IUPAC name is (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID42418277
Molecular FormulaC21H24F2N2O2S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)C)N(Cc3cc(F)ccc3F)C2)cc1
InChIInChI=1S/C21H24F2N2O2S/c1-24(2)21(26)20-11-18(28-17-7-5-16(27-3)6-8-17)13-25(20)12-14-10-15(22)4-9-19(14)23/h4-10,18,20H,11-13H2,1-3H3/t18-,20+/m1/s1
InChIKeyZHPXGKBNGDZNIW-QUCCMNQESA-N
XLogP3.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide (CID 42418277) is (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)C)N(Cc3cc(F)ccc3F)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is ZHPXGKBNGDZNIW-QUCCMNQESA-N. The full InChI is InChI=1S/C21H24F2N2O2S/c1-24(2)21(26)20-11-18(28-17-7-5-16(27-3)6-8-17)13-25(20)12-14-10-15(22)4-9-19(14)23/h4-10,18,20H,11-13H2,1-3H3/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 406.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42418277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).