1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide

C19H23ClFN5O3 — CID 171145006

IUPAC1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CC2CC(F)CN2C(=O)Cc2ccccc2Cl)nn1
InChIInChI=1S/C19H23ClFN5O3/c1-29-7-6-22-19(28)17-12-25(24-23-17)11-15-9-14(21)10-26(15)18(27)8-13-4-2-3-5-16(13)20/h2-5,12,14-15H,6-11H2,1H3,(H,22,28)
InChIKeyQQWNQLCDRCXDME-UHFFFAOYSA-N
MW423.88 g/mol
LogP1.49
Rot. Bonds8

About 1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide

1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide (PubChem CID 171145006) has the molecular formula C19H23ClFN5O3 and a molecular weight of 423.88 g/mol. Its IUPAC name is 1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
PubChem CID171145006
Molecular FormulaC19H23ClFN5O3
Molecular Weight423.88 g/mol
Exact Mass423.15
IUPAC Name1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CC2CC(F)CN2C(=O)Cc2ccccc2Cl)nn1
InChIInChI=1S/C19H23ClFN5O3/c1-29-7-6-22-19(28)17-12-25(24-23-17)11-15-9-14(21)10-26(15)18(27)8-13-4-2-3-5-16(13)20/h2-5,12,14-15H,6-11H2,1H3,(H,22,28)
InChIKeyQQWNQLCDRCXDME-UHFFFAOYSA-N
XLogP1.49
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 171145004
1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141526
N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171148768
N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171148773
1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 171141392
1-[[4-fluoro-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141471
1-[(2-chlorophenyl)methyl]-N-[(2R)-1-methoxypropan-2-yl]triazole-4-carboxamide
CID 42359128
1-[[1-(cyclopentylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide
CID 171148762
1-[[4-fluoro-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141442
1-[[4,4-difluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 171144373
N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 42594376
1-[(3R)-1-[2-(4-chlorophenyl)acetyl]piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 26398605

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The IUPAC name of 1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide (CID 171145006) is 1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide is COCCNC(=O)c1cn(CC2CC(F)CN2C(=O)Cc2ccccc2Cl)nn1.
What is the InChIKey of 1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The InChIKey is QQWNQLCDRCXDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5O3/c1-29-7-6-22-19(28)17-12-25(24-23-17)11-15-9-14(21)10-26(15)18(27)8-13-4-2-3-5-16(13)20/h2-5,12,14-15H,6-11H2,1H3,(H,22,28).
What are the key properties of 1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide has a molecular weight of 423.88 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide is sourced from PubChem (CID 171145006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).