1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid

C18H20ClF2N3O6 — CID 18623673

IUPAC1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC(C)C(=O)N1CC(F)(F)CC1C(=O)O
InChIInChI=1S/C18H20ClF2N3O6/c1-8(16(27)24-7-18(20,21)6-13(24)17(28)29)22-15(26)10-4-11(19)12(23-9(2)25)5-14(10)30-3/h4-5,8,13H,6-7H2,1-3H3,(H,22,26)(H,23,25)(H,28,29)
InChIKeyIFPAWPXKRDMAKS-UHFFFAOYSA-N
MW447.82 g/mol
LogP1.75
Rot. Bonds6

About 1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid

1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid (PubChem CID 18623673) has the molecular formula C18H20ClF2N3O6 and a molecular weight of 447.82 g/mol. Its IUPAC name is 1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid
PubChem CID18623673
Molecular FormulaC18H20ClF2N3O6
Molecular Weight447.82 g/mol
Exact Mass447.10
IUPAC Name1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC(C)C(=O)N1CC(F)(F)CC1C(=O)O
InChIInChI=1S/C18H20ClF2N3O6/c1-8(16(27)24-7-18(20,21)6-13(24)17(28)29)22-15(26)10-4-11(19)12(23-9(2)25)5-14(10)30-3/h4-5,8,13H,6-7H2,1-3H3,(H,22,26)(H,23,25)(H,28,29)
InChIKeyIFPAWPXKRDMAKS-UHFFFAOYSA-N
XLogP1.75
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.82
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18623678
4-acetamido-5-chloro-2-methoxy-N-[(2R)-pentan-2-yl]benzamide
CID 7379277
(2S)-1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 59696791
4-acetamido-5-chloro-2-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 7356959
(2S)-2-[(4,5-dichloro-2-methoxybenzoyl)amino]propanoic acid
CID 119942883
methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 18981833
N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 60709552
4-acetamido-5-chloro-N-(2-hydroxyethyl)-2-methoxybenzamide
CID 154085397
(2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide
CID 59124555
1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide
CID 22977478
4-acetamido-5-chloro-N-(2,3-dichlorophenyl)-2-methoxybenzamide
CID 17257142
4-acetamido-5-chloro-2-methoxy-N-(3-oxoprop-1-en-2-yl)benzamide
CID 10613903

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid (CID 18623673) is 1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid is COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC(C)C(=O)N1CC(F)(F)CC1C(=O)O.
What is the InChIKey of 1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The InChIKey is IFPAWPXKRDMAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N3O6/c1-8(16(27)24-7-18(20,21)6-13(24)17(28)29)22-15(26)10-4-11(19)12(23-9(2)25)5-14(10)30-3/h4-5,8,13H,6-7H2,1-3H3,(H,22,26)(H,23,25)(H,28,29).
What are the key properties of 1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid has a molecular weight of 447.82 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18623673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).