1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

C20H21F2N3O2S — CID 60560118

IUPAC1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1cccc(NC(=O)c2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C20H21F2N3O2S/c21-20(22)28-16-8-6-14(7-9-16)19(27)24-15-4-1-3-13(11-15)12-25-10-2-5-17(25)18(23)26/h1,3-4,6-9,11,17,20H,2,5,10,12H2,(H2,23,26)(H,24,27)
InChIKeyDLDZOJBQRYHOLS-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.70
Rot. Bonds7

About 1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 60560118) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID60560118
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC Name1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1cccc(NC(=O)c2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C20H21F2N3O2S/c21-20(22)28-16-8-6-14(7-9-16)19(27)24-15-4-1-3-13(11-15)12-25-10-2-5-17(25)18(23)26/h1,3-4,6-9,11,17,20H,2,5,10,12H2,(H2,23,26)(H,24,27)
InChIKeyDLDZOJBQRYHOLS-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52507478
1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985756
1-[[3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985629
1-[[3-[[3-(thiophene-2-carbonylamino)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984987
(2S)-1-[[3-[(5-ethylfuran-2-carbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52730298
4-(difluoromethylsulfanyl)-N-(3-ethylphenyl)benzamide
CID 24616145
6-bromo-N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1H-indole-2-carboxamide
CID 55983762
1-[[3-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985251
N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-phenylpyrazole-3-carboxamide
CID 60560463
(2S)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038742
1-[[3-(pyrrolidine-2-carbonylamino)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119856251
1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068937

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 60560118) is 1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1Cc1cccc(NC(=O)c2ccc(SC(F)F)cc2)c1.
What is the InChIKey of 1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DLDZOJBQRYHOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c21-20(22)28-16-8-6-14(7-9-16)19(27)24-15-4-1-3-13(11-15)12-25-10-2-5-17(25)18(23)26/h1,3-4,6-9,11,17,20H,2,5,10,12H2,(H2,23,26)(H,24,27).
What are the key properties of 1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 405.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 60560118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).