N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide

C19H23F2N4O2+ — CID 8976101

IUPACN-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide
SMILESCn1cccc1[C@H]1CCC[NH+]1CC(=O)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H22F2N4O2/c1-24-8-2-4-16(24)17-5-3-9-25(17)12-19(27)22-11-18(26)23-13-6-7-14(20)15(21)10-13/h2,4,6-8,10,17H,3,5,9,11-12H2,1H3,(H,22,27)(H,23,26)/p+1/t17-/m1/s1
InChIKeyFFYBAPLKHJWOOA-QGZVFWFLSA-O
MW377.42 g/mol
LogP0.78
Rot. Bonds6

About N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide

N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide (PubChem CID 8976101) has the molecular formula C19H23F2N4O2+ and a molecular weight of 377.42 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide
PubChem CID8976101
Molecular FormulaC19H23F2N4O2+
Molecular Weight377.42 g/mol
Exact Mass377.18
IUPAC NameN-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide
SMILESCn1cccc1[C@H]1CCC[NH+]1CC(=O)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H22F2N4O2/c1-24-8-2-4-16(24)17-5-3-9-25(17)12-19(27)22-11-18(26)23-13-6-7-14(20)15(21)10-13/h2,4,6-8,10,17H,3,5,9,11-12H2,1H3,(H,22,27)(H,23,26)/p+1/t17-/m1/s1
InChIKeyFFYBAPLKHJWOOA-QGZVFWFLSA-O
XLogP0.78
TPSA67.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8976478
N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8975349
N-[(2-methoxyphenyl)methyl]-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8972819
N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8974960
N-(3-fluoro-4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446766
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8973030
2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 18087279
N-(3,4-difluorophenyl)-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8540767
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 11931269
methyl N-[2-(3,4-difluoroanilino)-2-oxoethyl]carbamate
CID 47129041
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9445434
2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8975863

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide (CID 8976101) is N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide is Cn1cccc1[C@H]1CCC[NH+]1CC(=O)NCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide?
The InChIKey is FFYBAPLKHJWOOA-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H22F2N4O2/c1-24-8-2-4-16(24)17-5-3-9-25(17)12-19(27)22-11-18(26)23-13-6-7-14(20)15(21)10-13/h2,4,6-8,10,17H,3,5,9,11-12H2,1H3,(H,22,27)(H,23,26)/p+1/t17-/m1/s1.
What are the key properties of N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide?
N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide has a molecular weight of 377.42 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide is sourced from PubChem (CID 8976101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).