2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide

C23H25ClFN3O3 — CID 143615170

IUPAC2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C1CCCN1C(=O)NC1COCc2c(F)cccc21
InChIInChI=1S/C23H25ClFN3O3/c1-27(12-15-7-9-16(24)10-8-15)22(29)21-6-3-11-28(21)23(30)26-20-14-31-13-18-17(20)4-2-5-19(18)25/h2,4-5,7-10,20-21H,3,6,11-14H2,1H3,(H,26,30)
InChIKeyCSQUAPIVXFUTES-UHFFFAOYSA-N
MW445.92 g/mol
LogP3.88
Rot. Bonds4

About 2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide

2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide (PubChem CID 143615170) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is 2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide
PubChem CID143615170
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C1CCCN1C(=O)NC1COCc2c(F)cccc21
InChIInChI=1S/C23H25ClFN3O3/c1-27(12-15-7-9-16(24)10-8-15)22(29)21-6-3-11-28(21)23(30)26-20-14-31-13-18-17(20)4-2-5-19(18)25/h2,4-5,7-10,20-21H,3,6,11-14H2,1H3,(H,26,30)
InChIKeyCSQUAPIVXFUTES-UHFFFAOYSA-N
XLogP3.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[(3-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 143615289
1-N-(4-chloro-2,6-dimethylphenyl)-2-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 71131532
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidine-1,2-dicarboxamide
CID 143615138
(2R)-1-N-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-2-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 71134588
(2R)-1-N-(6-chloro-2-methyl-3-pyridinyl)-2-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 89303525
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[(1R)-1-(5-methylfuran-2-yl)propyl]pyrrolidine-1,2-dicarboxamide;methanol
CID 143615109
(2R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922929
(2R)-2-N-[(4-chlorophenyl)methyl]-1-N-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 143615079
(2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 50985877
1-N-[(1-acetyl-3,4-dihydro-2H-quinolin-2-yl)methyl]-2-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 143615196
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[4-(trifluoromethyl)phenyl]azetidine-1,2-dicarboxamide
CID 25233758
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrrolidine-1,2-dicarboxamide
CID 71131547

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide (CID 143615170) is 2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide is CN(Cc1ccc(Cl)cc1)C(=O)C1CCCN1C(=O)NC1COCc2c(F)cccc21.
What is the InChIKey of 2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide?
The InChIKey is CSQUAPIVXFUTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-27(12-15-7-9-16(24)10-8-15)22(29)21-6-3-11-28(21)23(30)26-20-14-31-13-18-17(20)4-2-5-19(18)25/h2,4-5,7-10,20-21H,3,6,11-14H2,1H3,(H,26,30).
What are the key properties of 2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide?
2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide has a molecular weight of 445.92 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-chlorophenyl)methyl]-1-N-(8-fluoro-3,4-dihydro-1H-isochromen-4-yl)-2-N-methylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 143615170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).