1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

C20H21F2N3O2S — CID 55985756

IUPAC1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1cccc(NC(=O)CSc2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H21F2N3O2S/c21-16-7-6-15(10-17(16)22)28-12-19(26)24-14-4-1-3-13(9-14)11-25-8-2-5-18(25)20(23)27/h1,3-4,6-7,9-10,18H,2,5,8,11-12H2,(H2,23,27)(H,24,26)
InChIKeyOAWLPBNSOHRLRE-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.15
Rot. Bonds7

About 1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 55985756) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID55985756
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC Name1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1cccc(NC(=O)CSc2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H21F2N3O2S/c21-16-7-6-15(10-17(16)22)28-12-19(26)24-14-4-1-3-13(9-14)11-25-8-2-5-18(25)20(23)27/h1,3-4,6-7,9-10,18H,2,5,8,11-12H2,(H2,23,27)(H,24,26)
InChIKeyOAWLPBNSOHRLRE-UHFFFAOYSA-N
XLogP3.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 56540164
1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560118
1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068937
1-[[3-[[2-(4-methylphenoxy)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984992
1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560302
1-[[3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560167
(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52507478
1-[[3-[(2-amino-2-methylpentanoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 119856274
1-[[3-[(1-phenylcyclobutanecarbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560169
N-(3-chlorophenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 9055593
1-[[3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984604
1-[[3-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984867

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 55985756) is 1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1Cc1cccc(NC(=O)CSc2ccc(F)c(F)c2)c1.
What is the InChIKey of 1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OAWLPBNSOHRLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c21-16-7-6-15(10-17(16)22)28-12-19(26)24-14-4-1-3-13(9-14)11-25-8-2-5-18(25)20(23)27/h1,3-4,6-7,9-10,18H,2,5,8,11-12H2,(H2,23,27)(H,24,26).
What are the key properties of 1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 405.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55985756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).