1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide

C14H16F2N2O2S — CID 78799115

IUPAC1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C14H16F2N2O2S/c1-9(19)18-8-4-6-11(18)13(20)17-10-5-2-3-7-12(10)21-14(15)16/h2-3,5,7,11,14H,4,6,8H2,1H3,(H,17,20)
InChIKeyKEULLPCNQMQYBP-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.95
Rot. Bonds4

About 1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide

1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 78799115) has the molecular formula C14H16F2N2O2S and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID78799115
Molecular FormulaC14H16F2N2O2S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C14H16F2N2O2S/c1-9(19)18-8-4-6-11(18)13(20)17-10-5-2-3-7-12(10)21-14(15)16/h2-3,5,7,11,14H,4,6,8H2,1H3,(H,17,20)
InChIKeyKEULLPCNQMQYBP-UHFFFAOYSA-N
XLogP2.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]acetic acid
CID 119353114
1-acetyl-N-[2-(1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 78798447
N-[2-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 115581860
2-amino-N-[2-(difluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide
CID 64817568
1-acetyl-N-quinolin-5-ylpyrrolidine-2-carboxamide
CID 78798763
(2S)-1-acetyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 784723
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814
methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754602
1-(2-methylbenzoyl)-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 46744827
(2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107642300
2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 22181509
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110754577

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 78799115) is 1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide is CC(=O)N1CCCC1C(=O)Nc1ccccc1SC(F)F.
What is the InChIKey of 1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is KEULLPCNQMQYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2S/c1-9(19)18-8-4-6-11(18)13(20)17-10-5-2-3-7-12(10)21-14(15)16/h2-3,5,7,11,14H,4,6,8H2,1H3,(H,17,20).
What are the key properties of 1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide?
1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 314.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 78799115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).