N-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide

C20H20ClFN4O3 — CID 50971008

IUPACN-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide
SMILESO=C(CC(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFN4O3/c21-16-8-14(3-5-17(16)22)24-19(28)9-20(29)26(11-13-2-1-7-23-10-13)12-15-4-6-18(27)25-15/h1-3,5,7-8,10,15H,4,6,9,11-12H2,(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyDIJFBFPWYDBKHX-HNNXBMFYSA-N
MW418.86 g/mol
LogP2.51
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide

N-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide (PubChem CID 50971008) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide
PubChem CID50971008
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide
SMILESO=C(CC(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFN4O3/c21-16-8-14(3-5-17(16)22)24-19(28)9-20(29)26(11-13-2-1-7-23-10-13)12-15-4-6-18(27)25-15/h1-3,5,7-8,10,15H,4,6,9,11-12H2,(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyDIJFBFPWYDBKHX-HNNXBMFYSA-N
XLogP2.51
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-N'-[(5-oxopyrrolidin-2-yl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 75592718
3-(6-methoxy-3-pyridinyl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
CID 118773691
4-(dimethylamino)-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 91833864
5-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 29087477
N-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023700
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113163672
N-[2-(4-chloroanilino)-2-oxoethyl]-2-(oxan-4-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 86966141
(5S)-5-[[furan-3-ylmethyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-2-one
CID 50965952
4-N-(3-chloro-4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047685
N-(4-chlorophenyl)-N'-cyclopropyl-N'-(pyridin-3-ylmethyl)oxamide
CID 75493389
3-[acetyl(pyridin-3-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 113120459
3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55833254

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide (CID 50971008) is N-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide is O=C(CC(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide?
The InChIKey is DIJFBFPWYDBKHX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c21-16-8-14(3-5-17(16)22)24-19(28)9-20(29)26(11-13-2-1-7-23-10-13)12-15-4-6-18(27)25-15/h1-3,5,7-8,10,15H,4,6,9,11-12H2,(H,24,28)(H,25,27)/t15-/m0/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide?
N-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide has a molecular weight of 418.86 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide is sourced from PubChem (CID 50971008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).