(2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide

C14H16Cl2FN3O2 — CID 96567894

IUPAC(2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(N)=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2FN3O2/c1-7(8-5-11(17)10(16)6-9(8)15)19-13(21)12-3-2-4-20(12)14(18)22/h5-7,12H,2-4H2,1H3,(H2,18,22)(H,19,21)/t7-,12-/m0/s1
InChIKeyWHXKWHMYUBJQFB-MADCSZMMSA-N
MW348.21 g/mol
LogP2.85
Rot. Bonds3

About (2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide

(2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 96567894) has the molecular formula C14H16Cl2FN3O2 and a molecular weight of 348.21 g/mol. Its IUPAC name is (2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide
PubChem CID96567894
Molecular FormulaC14H16Cl2FN3O2
Molecular Weight348.21 g/mol
Exact Mass347.06
IUPAC Name(2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(N)=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2FN3O2/c1-7(8-5-11(17)10(16)6-9(8)15)19-13(21)12-3-2-4-20(12)14(18)22/h5-7,12H,2-4H2,1H3,(H2,18,22)(H,19,21)/t7-,12-/m0/s1
InChIKeyWHXKWHMYUBJQFB-MADCSZMMSA-N
XLogP2.85
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]oxane-4-carboxamide
CID 30972064
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 167753113
(2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 73335998
4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide
CID 94800670
N-[(1R)-1-(2-fluorophenyl)ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 172889076
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea
CID 55770177
1-N-(4-chlorophenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 3219672
1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea
CID 112831924
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide
CID 112823432
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 25439790
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 112806265
(2R)-1-(3,5-dichlorobenzoyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 95278526

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide (CID 96567894) is (2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide is C[C@H](NC(=O)[C@@H]1CCCN1C(N)=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of (2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is WHXKWHMYUBJQFB-MADCSZMMSA-N. The full InChI is InChI=1S/C14H16Cl2FN3O2/c1-7(8-5-11(17)10(16)6-9(8)15)19-13(21)12-3-2-4-20(12)14(18)22/h5-7,12H,2-4H2,1H3,(H2,18,22)(H,19,21)/t7-,12-/m0/s1.
What are the key properties of (2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide?
(2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 348.21 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 96567894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).