3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid

C19H18Cl2N2O3 — CID 122028709

IUPAC3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC2C(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C19H18Cl2N2O3/c20-14-8-15(21)10-16(9-14)22-18(24)17-5-2-6-23(17)11-12-3-1-4-13(7-12)19(25)26/h1,3-4,7-10,17H,2,5-6,11H2,(H,22,24)(H,25,26)
InChIKeyVKMDVPPKNIJWKZ-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.29
Rot. Bonds5

About 3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid

3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 122028709) has the molecular formula C19H18Cl2N2O3 and a molecular weight of 393.27 g/mol. Its IUPAC name is 3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID122028709
Molecular FormulaC19H18Cl2N2O3
Molecular Weight393.27 g/mol
Exact Mass392.07
IUPAC Name3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC2C(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C19H18Cl2N2O3/c20-14-8-15(21)10-16(9-14)22-18(24)17-5-2-6-23(17)11-12-3-1-4-13(7-12)19(25)26/h1,3-4,7-10,17H,2,5-6,11H2,(H,22,24)(H,25,26)
InChIKeyVKMDVPPKNIJWKZ-UHFFFAOYSA-N
XLogP4.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 97337283
(2S)-1-benzyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 39855223
1-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-(3,5-dichlorophenyl)pyrrolidine-2-carboxamide
CID 46406069
3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid
CID 120613936
3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 129407602
1-benzyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-2-carboxamide
CID 60579858
(2R)-1-benzyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 51861391
N-(3,5-dichlorophenyl)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxamide
CID 42957925
N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 138108901
1-benzyl-N-[4-(diethylamino)phenyl]pyrrolidine-2-carboxamide
CID 60563181
1-benzyl-N-[4-(4-chloropyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 45154166
N-(3,5-dichlorophenyl)-1-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 119930519

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid (CID 122028709) is 3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCCC2C(=O)Nc2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of 3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is VKMDVPPKNIJWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3/c20-14-8-15(21)10-16(9-14)22-18(24)17-5-2-6-23(17)11-12-3-1-4-13(7-12)19(25)26/h1,3-4,7-10,17H,2,5-6,11H2,(H,22,24)(H,25,26).
What are the key properties of 3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid?
3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 393.27 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).